JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-374.8716 |
eV |
Kinetic Energy |
470.3223 |
eV |
Coulomb (Steric+OrbInt) Energy |
-130.4866 |
eV |
XC Energy |
-428.5315 |
eV |
Solvation |
-5.6558 |
eV |
Dispersion Energy |
-6.5159 |
eV |
Total Bonding Energy |
-475.7391 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000410550 |
Orthogonalized Fragments: |
0.00058469890458 |
SCF: |
0.00064753518720 |
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 |
38.50695425 |
quad-xy |
2.00803374 |
quad-xz |
3.08770414 |
quad-yy |
-13.73012587 |
quad-yz |
-0.66169349 |
quad-zz |
-24.77682838 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.10932 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.796 |
37.126 |
123.709 |
205.631 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
474.999 |
476.777 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
137.940 |
143.902 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-44161 // -10554.7 |
Timing
Factor |
|
Cpu |
97620.72 |
System |
1744.26 |
Elapsed |
100515.42 |