JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-518.7561 |
eV |
Kinetic Energy |
-243.9749 |
eV |
Coulomb (Steric+OrbInt) Energy |
594.8104 |
eV |
XC Energy |
-526.7608 |
eV |
Solvation |
-35.6122 |
eV |
Total Bonding Energy |
-730.2937 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000071753 |
Orthogonalized Fragments: |
0.00060262719427 |
SCF: |
0.00031547306945 |
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 |
255.65058329 |
160.11369551 |
-18.70950160 |
-237.54321729 |
15.60843243 |
-18.10736600 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
49.670 |
43.974 |
441.412 |
535.056 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
302.902 |
304.679 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
395.793 |
401.755 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-69852.8 // -16695.2 |