JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-269.8388 |
eV |
Kinetic Energy |
237.2390 |
eV |
Coulomb (Steric+OrbInt) Energy |
21.5757 |
eV |
XC Energy |
-273.5160 |
eV |
Solvation |
-2.6285 |
eV |
Dispersion Energy |
-1.0443 |
eV |
Total Bonding Energy |
-288.2129 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000003064 |
Orthogonalized Fragments: |
0.00029523232829 |
SCF: |
0.00047769887431 |
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 |
34.55514636 |
quad-xy |
8.88005256 |
quad-xz |
-2.67885472 |
quad-yy |
4.01258370 |
quad-yz |
-0.35289345 |
quad-zz |
-38.56773006 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.01138 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.667 |
35.014 |
72.265 |
151.945 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
182.168 |
183.946 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
80.885 |
86.846 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-27225.7 // -6507.1 |
Timing
Factor |
|
Cpu |
35064.39 |
System |
164.48 |
Elapsed |
35431.49 |