JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-293.0718 |
eV |
Kinetic Energy |
296.1650 |
eV |
Coulomb (Steric+OrbInt) Energy |
-29.2538 |
eV |
XC Energy |
-317.9501 |
eV |
Solvation |
-0.2741 |
eV |
Dispersion Energy |
-1.3143 |
eV |
Total Bonding Energy |
-345.6991 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000025649 |
Orthogonalized Fragments: |
0.00027923969655 |
SCF: |
0.00051561390589 |
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 |
17.81742597 |
quad-xy |
7.27484468 |
quad-xz |
-0.21834636 |
quad-yy |
-13.00049700 |
quad-yz |
3.07634940 |
quad-zz |
-4.81692897 |
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): |
44.011 |
35.987 |
71.748 |
151.747 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
276.414 |
278.191 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
85.363 |
91.325 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-32377.8 // -7738.5 |
Timing
Factor |
|
Cpu |
58533.25 |
System |
362.67 |
Elapsed |
58982.66 |