JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-294.8125 |
eV |
Kinetic Energy |
395.9843 |
eV |
Coulomb (Steric+OrbInt) Energy |
-130.4176 |
eV |
XC Energy |
-359.3960 |
eV |
Solvation |
-5.7501 |
eV |
Dispersion Energy |
-5.8745 |
eV |
Total Bonding Energy |
-400.2664 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000345810 |
Orthogonalized Fragments: |
0.00047434211253 |
SCF: |
0.00048180167947 |
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 |
43.10178932 |
quad-xy |
6.36063952 |
quad-xz |
9.94267809 |
quad-yy |
-22.52827213 |
quad-yz |
4.60429688 |
quad-zz |
-20.57351719 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.22341 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.210 |
35.601 |
113.828 |
193.639 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
427.268 |
429.046 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
122.839 |
128.800 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-37063.8 // -8858.5 |
Timing
Factor |
|
Cpu |
70349.58 |
System |
1401.83 |
Elapsed |
74707.78 |