JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-241.2136 |
eV |
Kinetic Energy |
238.5784 |
eV |
Coulomb (Steric+OrbInt) Energy |
-19.9071 |
eV |
XC Energy |
-250.8071 |
eV |
Solvation |
-1.7040 |
eV |
Dispersion Energy |
-1.0744 |
eV |
Total Bonding Energy |
-276.1279 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000008328 |
Orthogonalized Fragments: |
0.00024802250170 |
SCF: |
0.00037533955730 |
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 |
14.03663250 |
quad-xy |
-0.12406420 |
quad-xz |
1.35647527 |
quad-yy |
4.56604906 |
quad-yz |
-0.59167105 |
quad-zz |
-18.60268155 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.75000 |
0.77500 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.722 |
34.880 |
69.213 |
147.815 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
219.374 |
221.151 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
76.433 |
82.395 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-25898.9 // -6190 |
Timing
Factor |
|
Cpu |
10641.23 |
System |
542.23 |
Elapsed |
11625.79 |