JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-533.5923 |
eV |
Kinetic Energy |
683.5252 |
eV |
Coulomb (Steric+OrbInt) Energy |
-218.1351 |
eV |
XC Energy |
-721.0721 |
eV |
Solvation |
-1.2500 |
eV |
Dispersion Energy |
-4.8087 |
eV |
Total Bonding Energy |
-795.3330 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000029107 |
Orthogonalized Fragments: |
0.00073835161579 |
SCF: |
0.00077459518109 |
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 |
96.77167913 |
quad-xy |
-9.52538582 |
quad-xz |
-2.37355501 |
quad-yy |
-46.68346319 |
quad-yz |
0.61032848 |
quad-zz |
-50.08821595 |
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): |
45.952 |
39.517 |
280.923 |
366.392 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
844.322 |
846.099 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
263.817 |
269.778 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-73652.5 // -17603.4 |
Timing
Factor |
|
Cpu |
372955.42 |
System |
7420.62 |
Elapsed |
383175.27 |