JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-573.8559 |
eV |
Kinetic Energy |
-44.5099 |
eV |
Coulomb (Steric+OrbInt) Energy |
299.2081 |
eV |
XC Energy |
-535.3254 |
eV |
Dispersion Energy |
-14.3000 |
eV |
Total Bonding Energy |
-868.7830 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000048073 |
Orthogonalized Fragments: |
0.00185284754217 |
SCF: |
0.00676351763384 |
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 |
-6.28984046 |
-8.48206221 |
9.91229006 |
-0.74680851 |
-2.13378729 |
7.03664896 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
46.732 |
39.820 |
244.062 |
330.614 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
751.934 |
753.711 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
248.567 |
254.529 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-81081.2 // -19378.9 |
Timing
Factor |
|
Cpu |
36538.24 |
System |
3955.75 |
Elapsed |
40665.18 |