JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-487.0304 |
eV |
Kinetic Energy |
477.9130 |
eV |
Coulomb (Steric+OrbInt) Energy |
-31.4888 |
eV |
XC Energy |
-504.8855 |
eV |
Solvation |
-5.0681 |
eV |
Dispersion Energy |
-2.7127 |
eV |
Total Bonding Energy |
-553.2724 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000016686 |
Orthogonalized Fragments: |
0.00050266690420 |
SCF: |
0.00076250868989 |
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 |
100.92830642 |
quad-xy |
-4.62172263 |
quad-xz |
-33.77009985 |
quad-yy |
-14.91798793 |
quad-yz |
1.43026816 |
quad-zz |
-86.01031849 |
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): |
45.788 |
38.761 |
149.516 |
234.065 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
442.163 |
443.940 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
157.394 |
163.356 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-51814.7 // -12384 |
Timing
Factor |
|
Cpu |
49654.77 |
System |
3193.16 |
Elapsed |
54582.45 |