JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-575.2537 |
eV |
Kinetic Energy |
-44.0064 |
eV |
Coulomb (Steric+OrbInt) Energy |
300.7595 |
eV |
XC Energy |
-536.2730 |
eV |
Dispersion Energy |
-14.3061 |
eV |
Total Bonding Energy |
-869.0796 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000048088 |
Orthogonalized Fragments: |
0.00184924983664 |
SCF: |
0.00676002018747 |
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 |
-9.65562679 |
-9.79791437 |
15.32912445 |
3.86745279 |
-3.62702068 |
5.78817400 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
46.732 |
39.807 |
244.552 |
331.091 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
753.050 |
754.828 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
248.883 |
254.845 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-81105.8 // -19384.7 |
Timing
Factor |
|
Cpu |
23463.84 |
System |
189.55 |
Elapsed |
23710.82 |