JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-402.5506 |
eV |
Kinetic Energy |
425.9543 |
eV |
Coulomb (Steric+OrbInt) Energy |
-45.4699 |
eV |
XC Energy |
-411.5775 |
eV |
Solvation |
-42.3509 |
eV |
Total Bonding Energy |
-475.9945 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000066081 |
Orthogonalized Fragments: |
0.00045127679499 |
SCF: |
0.00029162014273 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-5.77896000 |
-1.89281003 |
-14.35115463 |
10.49762854 |
1.08666356 |
-4.71866854 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
49.703 |
41.850 |
231.772 |
323.325 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
133.509 |
135.287 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
221.097 |
227.059 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-45761.3 // -10937.2 |
Timing
Factor |
|
Cpu |
49368.41 |
System |
416.64 |
Elapsed |
50591.10 |