JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-258.6335 |
eV |
Kinetic Energy |
249.1246 |
eV |
Coulomb (Steric+OrbInt) Energy |
-11.9594 |
eV |
XC Energy |
-264.5514 |
eV |
Solvation |
-2.2364 |
eV |
Dispersion Energy |
-1.2196 |
eV |
Total Bonding Energy |
-289.4758 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000008985 |
Orthogonalized Fragments: |
0.00026935415092 |
SCF: |
0.00039373004749 |
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 |
44.27202302 |
quad-xy |
-14.35580900 |
quad-xz |
2.15594541 |
quad-yy |
-33.88408118 |
quad-yz |
-3.63593587 |
quad-zz |
-10.38794184 |
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): |
43.946 |
35.021 |
73.013 |
151.980 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
225.530 |
227.307 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
80.574 |
86.535 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-27166.2 // -6492.9 |
Timing
Factor |
|
Cpu |
38758.91 |
System |
409.22 |
Elapsed |
39384.98 |