JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-248.9526 |
eV |
Kinetic Energy |
232.1234 |
eV |
Coulomb (Steric+OrbInt) Energy |
4.9562 |
eV |
XC Energy |
-254.4527 |
eV |
Solvation |
-4.1693 |
eV |
Dispersion Energy |
-0.8796 |
eV |
Total Bonding Energy |
-271.3747 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000043009 |
Orthogonalized Fragments: |
0.00024381943394 |
SCF: |
0.00040880262176 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
23.10146135 |
quad-xy |
-20.07312442 |
quad-xz |
-43.71834754 |
quad-yy |
38.89611681 |
quad-yz |
1.13840129 |
quad-zz |
-61.99757815 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.00000 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.858 |
35.183 |
55.073 |
134.114 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
178.833 |
180.610 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
69.715 |
75.677 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-25592.8 // -6116.8 |
Timing
Factor |
|
Cpu |
23106.73 |
System |
127.02 |
Elapsed |
23345.47 |