JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-293.7497 |
eV |
Kinetic Energy |
395.3498 |
eV |
Coulomb (Steric+OrbInt) Energy |
-131.9627 |
eV |
XC Energy |
-358.9764 |
eV |
Solvation |
-5.6321 |
eV |
Dispersion Energy |
-5.5434 |
eV |
Total Bonding Energy |
-400.5146 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000345771 |
Orthogonalized Fragments: |
0.00048854726498 |
SCF: |
0.00048247175150 |
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 |
51.64094157 |
quad-xy |
-5.92063644 |
quad-xz |
-6.52578953 |
quad-yy |
-28.34683753 |
quad-yz |
3.33812162 |
quad-zz |
-23.29410405 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.19864 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.210 |
35.840 |
108.968 |
189.018 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
426.670 |
428.447 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
118.916 |
124.877 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-37084.5 // -8863.4 |
Timing
Factor |
|
Cpu |
53746.97 |
System |
1084.67 |
Elapsed |
55365.95 |