JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-370.6285 |
eV |
Kinetic Energy |
471.9314 |
eV |
Coulomb (Steric+OrbInt) Energy |
-136.4691 |
eV |
XC Energy |
-428.3683 |
eV |
Solvation |
-5.7655 |
eV |
Dispersion Energy |
-6.6861 |
eV |
Total Bonding Energy |
-475.9860 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000410467 |
Orthogonalized Fragments: |
0.00057916125649 |
SCF: |
0.00063429547680 |
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 |
22.61058459 |
quad-xy |
13.13899152 |
quad-xz |
-2.16901540 |
quad-yy |
-0.90479656 |
quad-yz |
0.26295992 |
quad-zz |
-21.70578803 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.67075 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.796 |
36.918 |
122.565 |
204.280 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
472.872 |
474.649 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
140.161 |
146.123 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-44192.1 // -10562.2 |
Timing
Factor |
|
Cpu |
110545.50 |
System |
764.85 |
Elapsed |
111583.68 |