JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-156.6526 |
eV |
Kinetic Energy |
194.8548 |
eV |
Coulomb (Steric+OrbInt) Energy |
46.9885 |
eV |
XC Energy |
-215.6004 |
eV |
Solvation |
-96.4831 |
eV |
Total Bonding Energy |
-226.8928 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000029919 |
Orthogonalized Fragments: |
0.00023284899158 |
SCF: |
0.00017220242565 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-2668.02020608 |
-5140.23023766 |
-1841.42775874 |
-554.30643218 |
-1492.61265281 |
3222.32663826 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
47.183 |
37.303 |
108.217 |
192.703 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
52.036 |
53.813 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
95.132 |
101.093 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-21904.6 // -5235.3 |
Timing
Factor |
|
Cpu |
4169.48 |
System |
210.95 |
Elapsed |
4517.77 |