JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-254.1255 |
eV |
Kinetic Energy |
250.5842 |
eV |
Coulomb (Steric+OrbInt) Energy |
-20.7796 |
eV |
XC Energy |
-262.0653 |
eV |
Solvation |
-1.7833 |
eV |
Dispersion Energy |
-1.2005 |
eV |
Total Bonding Energy |
-289.3700 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000008982 |
Orthogonalized Fragments: |
0.00026558812530 |
SCF: |
0.00038755942109 |
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 |
13.91630927 |
quad-xy |
4.99572795 |
quad-xz |
-2.76856592 |
quad-yy |
-4.04542154 |
quad-yz |
8.68205982 |
quad-zz |
-9.87088773 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.00471 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.946 |
35.238 |
85.006 |
164.190 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
225.057 |
226.835 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
85.421 |
91.383 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-27173.2 // -6494.6 |
Timing
Factor |
|
Cpu |
7150.38 |
System |
790.80 |
Elapsed |
8339.99 |