JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-54.2735 |
eV |
Kinetic Energy |
70.7890 |
eV |
Coulomb (Steric+OrbInt) Energy |
-11.2449 |
eV |
XC Energy |
-65.1896 |
eV |
Solvation |
-15.3332 |
eV |
Dispersion Energy |
-0.2420 |
eV |
Total Bonding Energy |
-75.4943 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000127966 |
Orthogonalized Fragments: |
0.00002016002147 |
SCF: |
0.00002825076477 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-39.97969054 |
34.66825874 |
-10.35647780 |
9.04864555 |
5.32618230 |
30.93104499 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.75000 |
0.75289 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.993 |
33.220 |
49.019 |
126.232 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
17.395 |
19.172 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
39.435 |
45.396 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-7358.9 // -1758.8 |
Timing
Factor |
|
Cpu |
1600.32 |
System |
73.91 |
Elapsed |
1689.86 |