JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-76.6678 |
eV |
Kinetic Energy |
94.7602 |
eV |
Coulomb (Steric+OrbInt) Energy |
-27.5998 |
eV |
XC Energy |
-87.2927 |
eV |
Solvation |
-0.0682 |
eV |
Dispersion Energy |
-0.4426 |
eV |
Total Bonding Energy |
-97.3110 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000064648 |
Orthogonalized Fragments: |
0.00008423914991 |
SCF: |
0.00015207724445 |
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 |
3.74177477 |
quad-xy |
0.03799117 |
quad-xz |
-0.01479105 |
quad-yy |
4.55115015 |
quad-yz |
0.02949357 |
quad-zz |
-8.29292493 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
-0.00000 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
39.837 |
27.928 |
14.444 |
82.209 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
83.943 |
85.720 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
20.822 |
26.784 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-9130.5 // -2182.2 |
Timing
Factor |
|
Cpu |
447.16 |
System |
34.31 |
Elapsed |
507.14 |