JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-70.7683 |
eV |
Kinetic Energy |
76.2414 |
eV |
Coulomb (Steric+OrbInt) Energy |
-20.2666 |
eV |
XC Energy |
-65.4077 |
eV |
Solvation |
-1.9850 |
eV |
Dispersion Energy |
-0.3742 |
eV |
Total Bonding Energy |
-82.5605 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000167657 |
Orthogonalized Fragments: |
0.00002508708425 |
SCF: |
0.00003261602021 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-18.82380590 |
9.74818402 |
-13.86001456 |
9.89684288 |
-1.91592101 |
8.92696302 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.75000 |
0.75468 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.428 |
34.699 |
61.523 |
140.650 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
31.241 |
33.018 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
50.880 |
56.842 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-8000.7 // -1912.2 |
Timing
Factor |
|
Cpu |
5510.54 |
System |
777.40 |
Elapsed |
6324.70 |