JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-248.7199 |
eV |
Kinetic Energy |
224.5701 |
eV |
Coulomb (Steric+OrbInt) Energy |
6.5391 |
eV |
XC Energy |
-245.4196 |
eV |
Solvation |
-0.6722 |
eV |
Dispersion Energy |
-0.7875 |
eV |
Total Bonding Energy |
-264.4900 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000025760 |
Orthogonalized Fragments: |
0.00024332036426 |
SCF: |
0.00040842997495 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
20.71202944 |
quad-xy |
19.85327907 |
quad-xz |
-0.00779076 |
quad-yy |
19.00027971 |
quad-yz |
-0.00367443 |
quad-zz |
-39.71230915 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.00000 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.586 |
34.703 |
50.454 |
128.743 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
178.307 |
180.084 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
67.668 |
73.629 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-24924.1 // -5957 |
Timing
Factor |
|
Cpu |
19639.12 |
System |
97.41 |
Elapsed |
19834.57 |