JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-400.9769 |
eV |
Kinetic Energy |
425.2090 |
eV |
Coulomb (Steric+OrbInt) Energy |
-63.4656 |
eV |
XC Energy |
-451.0979 |
eV |
Solvation |
-0.4146 |
eV |
Dispersion Energy |
-2.4476 |
eV |
Total Bonding Energy |
-493.1936 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000041445 |
Orthogonalized Fragments: |
0.00039377155834 |
SCF: |
0.00071603863985 |
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 |
-15.77879547 |
quad-xy |
-7.21885729 |
quad-xz |
-1.84404500 |
quad-yy |
11.18209711 |
quad-yz |
-3.51047962 |
quad-zz |
4.59669835 |
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): |
45.000 |
37.565 |
129.313 |
211.879 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
418.162 |
419.940 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
138.296 |
144.258 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-46090.7 // -11016 |
Timing
Factor |
|
Cpu |
186775.35 |
System |
1003.79 |
Elapsed |
187985.46 |