JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-370.1869 |
eV |
Kinetic Energy |
470.9293 |
eV |
Coulomb (Steric+OrbInt) Energy |
-135.9752 |
eV |
XC Energy |
-427.9286 |
eV |
Solvation |
-5.7802 |
eV |
Dispersion Energy |
-6.5984 |
eV |
Total Bonding Energy |
-475.5399 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000410467 |
Orthogonalized Fragments: |
0.00055982926254 |
SCF: |
0.00063044950792 |
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 |
42.04091088 |
quad-xy |
5.15512067 |
quad-xz |
-3.13048228 |
quad-yy |
-18.02981050 |
quad-yz |
-0.81774930 |
quad-zz |
-24.01110038 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.62848 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.796 |
36.966 |
130.293 |
212.055 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
473.674 |
475.452 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
142.101 |
148.063 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-44155.4 // -10553.4 |
Timing
Factor |
|
Cpu |
109244.20 |
System |
683.16 |
Elapsed |
110198.30 |