JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-403.7268 |
eV |
Kinetic Energy |
416.6512 |
eV |
Coulomb (Steric+OrbInt) Energy |
-52.6548 |
eV |
XC Energy |
-440.8338 |
eV |
Solvation |
-1.5872 |
eV |
Dispersion Energy |
-2.3029 |
eV |
Total Bonding Energy |
-484.4544 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000026842 |
Orthogonalized Fragments: |
0.00041285321951 |
SCF: |
0.00070014292921 |
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 |
24.35131436 |
quad-xy |
-6.60542832 |
quad-xz |
0.89003112 |
quad-yy |
-17.63474323 |
quad-yz |
9.74786236 |
quad-zz |
-6.71657113 |
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): |
44.918 |
37.468 |
136.863 |
219.249 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
406.581 |
408.359 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
134.218 |
140.179 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-45305.2 // -10828.2 |
Timing
Factor |
|
Cpu |
148680.19 |
System |
331.64 |
Elapsed |
149562.78 |