JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-487.5471 |
eV |
Kinetic Energy |
478.4575 |
eV |
Coulomb (Steric+OrbInt) Energy |
-31.3332 |
eV |
XC Energy |
-505.2585 |
eV |
Solvation |
-4.7797 |
eV |
Dispersion Energy |
-2.6477 |
eV |
Total Bonding Energy |
-553.1085 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000016683 |
Orthogonalized Fragments: |
0.00050229902038 |
SCF: |
0.00076116004237 |
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 |
99.58864527 |
quad-xy |
0.61985711 |
quad-xz |
-22.50794374 |
quad-yy |
-21.47778741 |
quad-yz |
2.52743574 |
quad-zz |
-78.11085786 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.37514 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.788 |
38.816 |
150.778 |
235.382 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
442.068 |
443.846 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
157.540 |
163.502 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-51800.9 // -12380.7 |
Timing
Factor |
|
Cpu |
103144.42 |
System |
2036.51 |
Elapsed |
105767.12 |