JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-62.0678 |
eV |
Kinetic Energy |
69.3225 |
eV |
Coulomb (Steric+OrbInt) Energy |
-20.0717 |
eV |
XC Energy |
-59.0821 |
eV |
Solvation |
-2.3933 |
eV |
Dispersion Energy |
-0.2841 |
eV |
Total Bonding Energy |
-74.5765 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000128026 |
Orthogonalized Fragments: |
0.00001968436076 |
SCF: |
0.00002375830967 |
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 |
-1.37685853 |
-16.03548927 |
0.00000000 |
8.08071716 |
0.00000000 |
-6.70385864 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.75000 |
0.75455 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.007 |
31.959 |
52.333 |
128.300 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
27.906 |
29.683 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
41.897 |
47.858 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-7228.9 // -1727.8 |
Timing
Factor |
|
Cpu |
4052.74 |
System |
385.93 |
Elapsed |
4492.74 |