JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-162.3122 |
eV |
Kinetic Energy |
198.9515 |
eV |
Coulomb (Steric+OrbInt) Energy |
21.6378 |
eV |
XC Energy |
-213.4213 |
eV |
Solvation |
-73.7006 |
eV |
Total Bonding Energy |
-228.8448 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000029961 |
Orthogonalized Fragments: |
0.00023232103029 |
SCF: |
0.00017914000179 |
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 |
-2314.23670455 |
-4438.79311246 |
-1604.62134506 |
-475.38646295 |
-1294.04021580 |
2789.62316750 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
47.186 |
37.295 |
111.176 |
195.657 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
59.675 |
61.453 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
97.632 |
103.594 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-22064.6 // -5273.6 |
Timing
Factor |
|
Cpu |
4376.09 |
System |
215.15 |
Elapsed |
4728.14 |