JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-487.4258 |
eV |
Kinetic Energy |
477.7795 |
eV |
Coulomb (Steric+OrbInt) Energy |
-30.9336 |
eV |
XC Energy |
-505.1833 |
eV |
Solvation |
-4.8280 |
eV |
Dispersion Energy |
-2.6077 |
eV |
Total Bonding Energy |
-553.1990 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000016687 |
Orthogonalized Fragments: |
0.00050117559656 |
SCF: |
0.00075610686588 |
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 |
111.96588309 |
quad-xy |
23.96136423 |
quad-xz |
-0.00038527 |
quad-yy |
-74.55634022 |
quad-yz |
0.00029263 |
quad-zz |
-37.40954286 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.43849 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.788 |
37.469 |
153.992 |
237.249 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
442.934 |
444.711 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
159.371 |
165.333 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-51808.4 // -12382.5 |
Timing
Factor |
|
Cpu |
135021.18 |
System |
1990.99 |
Elapsed |
144298.24 |