JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-310.6191 |
eV |
Kinetic Energy |
405.0731 |
eV |
Coulomb (Steric+OrbInt) Energy |
-125.6062 |
eV |
XC Energy |
-366.8272 |
eV |
Solvation |
-5.9139 |
eV |
Dispersion Energy |
-5.7594 |
eV |
Total Bonding Energy |
-409.6528 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000361895 |
Orthogonalized Fragments: |
0.00051638902979 |
SCF: |
0.00052594436188 |
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 |
31.14562431 |
quad-xy |
4.12736511 |
quad-xz |
8.90973226 |
quad-yy |
-17.19530217 |
quad-yz |
2.89112140 |
quad-zz |
-13.95032214 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.52168 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.352 |
36.010 |
104.661 |
185.023 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
419.972 |
421.750 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
120.833 |
126.794 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-37989.2 // -9079.6 |
Timing
Factor |
|
Cpu |
73286.51 |
System |
527.52 |
Elapsed |
74057.15 |