JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-65.8831 |
eV |
Kinetic Energy |
63.7627 |
eV |
Coulomb (Steric+OrbInt) Energy |
-15.3549 |
eV |
XC Energy |
-52.5030 |
eV |
Solvation |
-0.5818 |
eV |
Dispersion Energy |
-0.2817 |
eV |
Total Bonding Energy |
-70.8419 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000128021 |
Orthogonalized Fragments: |
0.00002350402857 |
SCF: |
0.00006536039480 |
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 |
1.82866317 |
12.11057074 |
-18.06879638 |
-1.10284487 |
-8.80272663 |
-0.72581830 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.007 |
33.191 |
47.881 |
125.080 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
29.332 |
31.110 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
41.841 |
47.803 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-6858.6 // -1639.2 |
Timing
Factor |
|
Cpu |
3120.12 |
System |
541.40 |
Elapsed |
3704.31 |