JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-373.1576 |
eV |
Kinetic Energy |
469.3943 |
eV |
Coulomb (Steric+OrbInt) Energy |
-131.5740 |
eV |
XC Energy |
-427.1131 |
eV |
Solvation |
-5.9270 |
eV |
Dispersion Energy |
-6.8126 |
eV |
Total Bonding Energy |
-475.1900 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000410508 |
Orthogonalized Fragments: |
0.00056050743738 |
SCF: |
0.00063643642835 |
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 |
39.68348624 |
quad-xy |
1.30776459 |
quad-xz |
-1.09628920 |
quad-yy |
-15.36587476 |
quad-yz |
0.46804276 |
quad-zz |
-24.31761148 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.66928 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.796 |
36.926 |
117.564 |
199.287 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
474.513 |
476.290 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
138.372 |
144.334 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-44102.2 // -10540.7 |
Timing
Factor |
|
Cpu |
103759.53 |
System |
1125.22 |
Elapsed |
105518.13 |