JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-662.6908 |
eV |
Kinetic Energy |
656.2866 |
eV |
Coulomb (Steric+OrbInt) Energy |
-40.1182 |
eV |
XC Energy |
-711.8800 |
eV |
Solvation |
-4.5545 |
eV |
Dispersion Energy |
-4.3845 |
eV |
Total Bonding Energy |
-767.3414 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000019402 |
Orthogonalized Fragments: |
0.00073088599151 |
SCF: |
0.00105348902945 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
45.40824258 |
quad-xy |
-9.09970045 |
quad-xz |
10.19881607 |
quad-yy |
1.83702726 |
quad-yz |
-43.07162102 |
quad-zz |
-47.24526984 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
4.22799 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
46.485 |
39.693 |
201.415 |
287.594 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
596.203 |
597.981 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
217.020 |
222.981 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-71891.5 // -17182.5 |
Timing
Factor |
|
Cpu |
178853.33 |
System |
5896.68 |
Elapsed |
187353.16 |