JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-82.0406 |
eV |
Kinetic Energy |
66.8673 |
eV |
Coulomb (Steric+OrbInt) Energy |
9.0549 |
eV |
XC Energy |
-71.3149 |
eV |
Solvation |
-2.9037 |
eV |
Dispersion Energy |
-0.3107 |
eV |
Total Bonding Energy |
-80.6477 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000162942 |
Orthogonalized Fragments: |
0.00004056004751 |
SCF: |
0.00011507441173 |
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 |
30.14346172 |
11.06458001 |
-15.55485504 |
-12.56488545 |
-1.61393478 |
-17.57857627 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.328 |
34.663 |
60.982 |
140.974 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
26.598 |
28.375 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
49.607 |
55.569 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-7836 // -1872.8 |
Timing
Factor |
|
Cpu |
3445.11 |
System |
619.64 |
Elapsed |
4081.17 |