COCl2

a. Panjang Ikatan Atom

Bond distance from atom 1 to atom 2 is 1.22213

Bond distance from atom 2 to atom 3 is 1.71927

Bond distance from atom 2 to atom 4 is 1.71927

b. Sudut Ikatan Antar Atom

Angel of atoms 1-2-4 is 123.245o

Angel of atoms 1-2-3 is 123.245o

c. Energi dan gradien

Total Energy = -27578.0408353 (kcal/mol)

Total Energy = -43.948400094 (a.u.)

Binding Energy = -335.8048033 (kcal/mol)

Isolated Atomic Energy = -27242.2360320 (kcal/mol)

Electronic Energy = -57717.8125308 (kcal/mol)

Core-Core Interaction = 30139.7716956 (kcal/mol)

Heat of Formation = -47.3758033 (kcal/mol)

Gradient = 0.0934189 (kcal/mol/Ang)

 Difenilmetanol atau (C6H5)2CHOH

a. Panjang Ikatan Atom

Bond distance from atom 16 to atom 14 is 0.967547
Bond distance from atom 14 to atom 7 is 1.41369
Bond distance from atom 15 to atom 7 is 1.12961
Bond distance from atom 7 to atom 9 is 1.50792
Bond distance from atom 9 to atom 10 is 1.36147
Bond distance from atom 10 to atom 11 is 1.28982
Bond distance from atom 11 to atom 12 is 1.32304
Bond distance from atom 12 to atom 8 is 1.28727
Bond distance from atom 8 to atom 13 is 1.36362
Bond distance from atom 13 to atom 9 is 1.49703
Bond distance from atom 7 to atom 6 is 1.5058
Bond distance from atom 6 to atom 3 is 1.35894
Bond distance from atom 3 to atom 2 is 1.28855
Bond distance from atom 2 to atom 1 is 1.32358
Bond distance from atom 1 to atom 4 is 1.28738
Bond distance from atom 4 to atom 5 is 1.36384
Bond distance from atom 5 to atom 6 is 1.50027
b. Sudut Ikatan Antar Atom

Angle of atoms 16-14-7 is 106.515o

Angle of atoms 15-7-9 is 109.755o

Angle of atoms 7-9-10 is 134.671o

Angle of atoms 9-10-11 is 123.135o

Angle of atoms 10-11-12 is 121.953o

Angle of atoms 11-12-8 is 120.15o

Angle of atoms 12-8-13 is 124.595o

Angle of atoms 8-13-19 is 114.595o

Angle of atoms 9-7-6 is 104.034o

Angle of atoms 7-6-3 is 135.52o

Angle of atoms 6-3-2 is 124.421o

Angle of atoms 3-2-1 is 120.728o

Angle of atoms 2-1-4 is 121.051o

Angle of atoms 1-4-5 is 124.018o

Angle of atoms 4-5-6 is 114.969o

c. Energi dan Gradien

Total Energy = -45902.0597064 (kcal/mol)

Total Energy = -73.149579303 (a.u.)

Binding Energy = -1867.0802064 (kcal/mol)

Isolated Atomic Energy = -44034.9795000 (kcal/mol)

Electronic Energy = -228240.0903927 (kcal/mol)

Core-Core Interaction = 182338.0306863 (kcal/mol)

Heat of Formation = 518.2527936 (kcal/mol)

Gradient = 0.0846975 (kcal/mol/g)

 DIETILETER

a. Panjang Ikatan Atom

Bond distance from atom 5 to atom 4 is 1.38785
Bond distance from atom 4 to atom 3 is 1.36689
Bond distance from atom 3 to atom 2 is 1.28158
Bond distance from atom 2 to atom 1 is 1.33116
Bond distance from atom 1 to atom 13 is 1.27983
Bond distance from atom 13 to atom 12 is 136775
Bond distance from atom 12 to atom 4 is 1.50737
Bond distance from atom 5 to atom 10 is 1.38776
Bond distance from atom 10 to atom 9 is 1.36673
Bond distance from atom 9 to atom 8 is 1.28165
Bond distance from atom 8 to atom 7 is 1.33903
Bond distance from atom 7 to atom 6 is 1.27995
Bond distance from atom 6 to atom 11 is 1.36775
Bond distance from atom 11 to atom 10 is 1.50782
b. Sudut Ikatan Antar Atom
Angel of atoms 4-5-10 is 106.291o
Angel of atoms 5-4-3 is 131.395o
Angel of atoms 4-3-2 is 122.095o
Angel of atoms 3-2-1 is 121.71o
Angel of atoms 2-1-13 is 121.413o
Angel of atoms 1-13-12 is 124.362o
 Angel of atoms 13-12-4 is 113.36o
Angel of atoms 5-10-9 is 131.413o
Angel of atoms 10-9-8 is 122.1o
Angel of atoms 9-8-7 is 121.716o
Angel of atoms 8-7-6 is 121.414o
Angel of atoms 7-6-11 is 124.363o
Angel of atoms 6-11-10 is 113.359o
c. Energi dan Gradien
Total Energy = -42288.3741086 (kcal/mol)
Total Energy = -67.390805450 (a.u.)
Binding Energy = -1565.1386966 (kcal/mol)
Isolated Atomic Energy = -40723.2354120 (kcal/mol)
Electronic Energy = -195341.4516067 (kcal/mol)
Core-Core Interaction = 153053.0774981 (kcal/mol)
Heat of Formation = 545.1003034 (kcal/mol)
Gradient = 0.0934922 (kcal/mol/Ang)