JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-62.1548 |
eV |
Kinetic Energy |
65.9850 |
eV |
Coulomb (Steric+OrbInt) Energy |
-16.8517 |
eV |
XC Energy |
-56.5080 |
eV |
Solvation |
-1.8961 |
eV |
Dispersion Energy |
-0.2617 |
eV |
Total Bonding Energy |
-71.6872 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000127998 |
Orthogonalized Fragments: |
0.00001702026939 |
SCF: |
0.00005333852641 |
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 |
-20.24554657 |
4.99638312 |
-6.01484831 |
10.25364970 |
-4.61225500 |
9.99189687 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.000 |
33.168 |
51.260 |
128.428 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
24.230 |
26.008 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
41.946 |
47.908 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-6965.7 // -1664.8 |
Timing
Factor |
|
Cpu |
1995.41 |
System |
920.11 |
Elapsed |
2924.31 |