JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-348.2618 |
eV |
Kinetic Energy |
406.1359 |
eV |
Coulomb (Steric+OrbInt) Energy |
141.1030 |
eV |
XC Energy |
-441.3534 |
eV |
Solvation |
-230.7562 |
eV |
Total Bonding Energy |
-473.1325 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000063967 |
Orthogonalized Fragments: |
0.00043559420215 |
SCF: |
0.00032592844808 |
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 |
-1686.35550703 |
-15404.97977062 |
-7968.95723590 |
-5684.19183016 |
-8999.90018528 |
7370.54733719 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
49.501 |
41.902 |
254.759 |
346.163 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
115.561 |
117.338 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
216.801 |
222.763 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-45588.7 // -10896 |
Timing
Factor |
|
Cpu |
39532.00 |
System |
368.89 |
Elapsed |
40582.32 |