JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-373.8868 |
eV |
Kinetic Energy |
470.6040 |
eV |
Coulomb (Steric+OrbInt) Energy |
-132.1073 |
eV |
XC Energy |
-427.4836 |
eV |
Solvation |
-5.9376 |
eV |
Dispersion Energy |
-6.8501 |
eV |
Total Bonding Energy |
-475.6614 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000410524 |
Orthogonalized Fragments: |
0.00058425718891 |
SCF: |
0.00063691071395 |
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 |
20.49937691 |
quad-xy |
11.86083890 |
quad-xz |
-1.13292652 |
quad-yy |
-3.34433787 |
quad-yz |
0.66268052 |
quad-zz |
-17.15503903 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.66278 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.796 |
36.896 |
118.908 |
200.600 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
473.989 |
475.767 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
138.824 |
144.786 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-44151.5 // -10552.5 |
Timing
Factor |
|
Cpu |
114692.35 |
System |
812.52 |
Elapsed |
115801.19 |