JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-299.2329 |
eV |
Kinetic Energy |
393.7701 |
eV |
Coulomb (Steric+OrbInt) Energy |
-125.3754 |
eV |
XC Energy |
-357.0327 |
eV |
Solvation |
-5.9926 |
eV |
Dispersion Energy |
-5.9240 |
eV |
Total Bonding Energy |
-399.7874 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000345847 |
Orthogonalized Fragments: |
0.00047522856731 |
SCF: |
0.00047747304586 |
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 |
30.26475164 |
quad-xy |
1.07048467 |
quad-xz |
1.99294000 |
quad-yy |
-15.99130141 |
quad-yz |
-0.06172326 |
quad-zz |
-14.27345023 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.39470 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.210 |
35.567 |
105.127 |
184.904 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
424.475 |
426.253 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
118.796 |
124.757 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-37018.3 // -8847.6 |
Timing
Factor |
|
Cpu |
87747.89 |
System |
623.19 |
Elapsed |
88682.31 |