JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-251.2524 |
eV |
Kinetic Energy |
219.4985 |
eV |
Coulomb (Steric+OrbInt) Energy |
13.6045 |
eV |
XC Energy |
-239.6568 |
eV |
Solvation |
-1.8853 |
eV |
Dispersion Energy |
-0.7833 |
eV |
Total Bonding Energy |
-260.4748 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000012647 |
Orthogonalized Fragments: |
0.00024587858297 |
SCF: |
0.00040389304256 |
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 |
23.52967918 |
quad-xy |
-21.43166985 |
quad-xz |
-0.00164538 |
quad-yy |
32.43692051 |
quad-yz |
0.00140940 |
quad-zz |
-55.96659969 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.00944 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.931 |
34.779 |
56.820 |
135.531 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
178.424 |
180.201 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
69.831 |
75.792 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-24544.6 // -5866.3 |
Timing
Factor |
|
Cpu |
27523.83 |
System |
132.02 |
Elapsed |
27791.82 |