JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-436.6394 |
eV |
Kinetic Energy |
430.7392 |
eV |
Coulomb (Steric+OrbInt) Energy |
-26.2971 |
eV |
XC Energy |
-460.0495 |
eV |
Solvation |
-0.6832 |
eV |
Dispersion Energy |
-2.6484 |
eV |
Total Bonding Energy |
-495.5783 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000125819 |
Orthogonalized Fragments: |
0.00046966152439 |
SCF: |
0.00080035102906 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-14.70555698 |
-3.41351202 |
2.11148547 |
19.75441598 |
-10.55277338 |
-5.04885900 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.00000 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.826 |
39.335 |
145.405 |
230.566 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
378.684 |
380.462 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
149.825 |
155.787 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-46509.3 // -11116 |
Timing
Factor |
|
Cpu |
94008.67 |
System |
895.91 |
Elapsed |
95201.99 |