JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-72.0560 |
eV |
Kinetic Energy |
74.3154 |
eV |
Coulomb (Steric+OrbInt) Energy |
-15.7022 |
eV |
XC Energy |
-63.9510 |
eV |
Solvation |
-2.1965 |
eV |
Dispersion Energy |
-0.3776 |
eV |
Total Bonding Energy |
-79.9679 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000167662 |
Orthogonalized Fragments: |
0.00002344995722 |
SCF: |
0.00006715989099 |
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 |
-2.70815586 |
15.55175634 |
-8.93679690 |
4.47916872 |
-2.44141021 |
-1.77101285 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.422 |
34.420 |
64.569 |
143.410 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
27.299 |
29.076 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
51.393 |
57.355 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-7770.5 // -1857.2 |
Timing
Factor |
|
Cpu |
2854.90 |
System |
519.50 |
Elapsed |
3389.78 |