JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-330.6756 |
eV |
Kinetic Energy |
338.5795 |
eV |
Coulomb (Steric+OrbInt) Energy |
-43.8520 |
eV |
XC Energy |
-321.6339 |
eV |
Solvation |
-19.7494 |
eV |
Total Bonding Energy |
-377.3314 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000053482 |
Orthogonalized Fragments: |
0.00037734624030 |
SCF: |
0.00026196829507 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
37.94508707 |
-59.99335869 |
49.28658858 |
-36.58574386 |
88.57339080 |
-1.35934321 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
49.130 |
40.818 |
183.957 |
273.906 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
96.853 |
98.630 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
174.298 |
180.260 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-36333.5 // -8683.9 |
Timing
Factor |
|
Cpu |
23893.70 |
System |
351.70 |
Elapsed |
24714.71 |