JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-571.6456 |
eV |
Kinetic Energy |
-41.5771 |
eV |
Coulomb (Steric+OrbInt) Energy |
293.6835 |
eV |
XC Energy |
-534.7499 |
eV |
Dispersion Energy |
-14.1740 |
eV |
Total Bonding Energy |
-868.4630 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000048051 |
Orthogonalized Fragments: |
0.00191538708000 |
SCF: |
0.00680179469201 |
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 |
-6.29150851 |
-10.54315426 |
13.38437014 |
-2.21447835 |
-1.94002100 |
8.50598686 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
46.732 |
39.875 |
248.616 |
335.222 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
751.984 |
753.761 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
248.561 |
254.523 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-81055.9 // -19372.8 |
Timing
Factor |
|
Cpu |
37393.36 |
System |
349.75 |
Elapsed |
38185.66 |