JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-65.8926 |
eV |
Kinetic Energy |
63.7185 |
eV |
Coulomb (Steric+OrbInt) Energy |
-14.8583 |
eV |
XC Energy |
-52.5460 |
eV |
Solvation |
-1.0131 |
eV |
Dispersion Energy |
-0.2876 |
eV |
Total Bonding Energy |
-70.8791 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000128021 |
Orthogonalized Fragments: |
0.00002353885249 |
SCF: |
0.00006521605411 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
8.82800753 |
-10.49460052 |
0.47752866 |
0.20850673 |
-1.63679122 |
-9.03651426 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.007 |
33.175 |
53.121 |
130.303 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
29.940 |
31.717 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
43.848 |
49.810 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-6866.2 // -1641.1 |
Timing
Factor |
|
Cpu |
6138.02 |
System |
780.95 |
Elapsed |
7003.20 |