JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-274.5030 |
eV |
Kinetic Energy |
229.5849 |
eV |
Coulomb (Steric+OrbInt) Energy |
25.7323 |
eV |
XC Energy |
-258.8363 |
eV |
Solvation |
-2.4749 |
eV |
Dispersion Energy |
-1.0392 |
eV |
Total Bonding Energy |
-281.5362 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000003069 |
Orthogonalized Fragments: |
0.00032148743761 |
SCF: |
0.00048543893367 |
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 |
54.47221562 |
quad-xy |
9.17933641 |
quad-xz |
-12.26863399 |
quad-yy |
25.61441189 |
quad-yz |
-4.63030309 |
quad-zz |
-80.08662751 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.01045 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.667 |
34.979 |
68.331 |
147.977 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
185.207 |
186.984 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
77.612 |
83.574 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-26563.9 // -6348.9 |
Timing
Factor |
|
Cpu |
32206.27 |
System |
149.31 |
Elapsed |
32508.73 |