JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-272.3220 |
eV |
Kinetic Energy |
236.4860 |
eV |
Coulomb (Steric+OrbInt) Energy |
23.9983 |
eV |
XC Energy |
-274.6168 |
eV |
Solvation |
-3.0834 |
eV |
Dispersion Energy |
-1.0430 |
eV |
Total Bonding Energy |
-290.5808 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000003068 |
Orthogonalized Fragments: |
0.00031384856913 |
SCF: |
0.00047135173039 |
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 |
41.04851619 |
quad-xy |
6.68238746 |
quad-xz |
-6.20338012 |
quad-yy |
3.72277027 |
quad-yz |
-1.46312723 |
quad-zz |
-44.77128646 |
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): |
44.667 |
34.987 |
64.844 |
144.498 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
184.172 |
185.950 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
77.679 |
83.640 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-27436.5 // -6557.5 |
Timing
Factor |
|
Cpu |
25162.37 |
System |
106.08 |
Elapsed |
25393.43 |