JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-550.7108 |
eV |
Kinetic Energy |
-56.7666 |
eV |
Coulomb (Steric+OrbInt) Energy |
288.5923 |
eV |
XC Energy |
-514.8080 |
eV |
Dispersion Energy |
-13.9618 |
eV |
Total Bonding Energy |
-847.6549 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000045302 |
Orthogonalized Fragments: |
0.00175933726000 |
SCF: |
0.00662423445348 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-9.25716114 |
-6.66288165 |
4.23913201 |
-2.54880681 |
2.49133760 |
11.80596795 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
46.604 |
39.652 |
228.642 |
314.899 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
742.798 |
744.575 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
238.834 |
244.795 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-79061.3 // -18896.1 |
Timing
Factor |
|
Cpu |
20028.60 |
System |
169.50 |
Elapsed |
20250.11 |