JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-422.4561 |
eV |
Kinetic Energy |
444.4044 |
eV |
Coulomb (Steric+OrbInt) Energy |
-57.6767 |
eV |
XC Energy |
-502.0255 |
eV |
Solvation |
-1.3916 |
eV |
Dispersion Energy |
-5.6992 |
eV |
Total Bonding Energy |
-544.8447 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000024180 |
Orthogonalized Fragments: |
0.00091611851570 |
SCF: |
0.00213984914008 |
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 |
57.86071686 |
quad-xy |
267.01324439 |
quad-xz |
132.03395393 |
quad-yy |
75.38689492 |
quad-yz |
171.83650361 |
quad-zz |
-133.24761178 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.74629 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.411 |
37.603 |
150.776 |
233.790 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
555.643 |
557.420 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
169.300 |
175.261 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-50526.4 // -12076.1 |
Timing
Factor |
|
Cpu |
188621.14 |
System |
6166.62 |
Elapsed |
195323.14 |