JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-54.6750 |
eV |
Kinetic Energy |
61.1352 |
eV |
Coulomb (Steric+OrbInt) Energy |
-16.7782 |
eV |
XC Energy |
-60.3349 |
eV |
Solvation |
-4.4187 |
eV |
Total Bonding Energy |
-75.0716 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000008499 |
Orthogonalized Fragments: |
0.00005785814544 |
SCF: |
0.00007113121145 |
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 |
-10.66932249 |
-14.48279815 |
-4.30421671 |
9.68881312 |
0.31873831 |
0.98050937 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
42.861 |
28.699 |
31.916 |
103.476 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
61.602 |
63.379 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
31.798 |
37.760 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-7104.7 // -1698.1 |
Timing
Factor |
|
Cpu |
544.49 |
System |
66.40 |
Elapsed |
641.54 |