JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-295.4676 |
eV |
Kinetic Energy |
395.2038 |
eV |
Coulomb (Steric+OrbInt) Energy |
-130.2305 |
eV |
XC Energy |
-357.8514 |
eV |
Solvation |
-5.9194 |
eV |
Dispersion Energy |
-5.7631 |
eV |
Total Bonding Energy |
-400.0282 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000345817 |
Orthogonalized Fragments: |
0.00048989548165 |
SCF: |
0.00047406194207 |
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 |
35.65378365 |
quad-xy |
1.32000185 |
quad-xz |
-4.52105897 |
quad-yy |
-18.85500291 |
quad-yz |
0.62337236 |
quad-zz |
-16.79878074 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.43725 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.210 |
35.660 |
114.756 |
194.626 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
424.517 |
426.294 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
121.870 |
127.831 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-37053.5 // -8856 |
Timing
Factor |
|
Cpu |
69503.83 |
System |
497.90 |
Elapsed |
70226.83 |