JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-353.6860 |
eV |
Kinetic Energy |
357.6125 |
eV |
Coulomb (Steric+OrbInt) Energy |
-35.2130 |
eV |
XC Energy |
-386.5839 |
eV |
Solvation |
-0.2909 |
eV |
Dispersion Energy |
-1.9835 |
eV |
Total Bonding Energy |
-420.1448 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000026669 |
Orthogonalized Fragments: |
0.00036965241810 |
SCF: |
0.00064475807367 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
8.96779729 |
quad-xy |
-2.27426408 |
quad-xz |
16.66074700 |
quad-yy |
-10.59490845 |
quad-yz |
-6.70605002 |
quad-zz |
1.62711116 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
-0.00000 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.186 |
37.390 |
115.154 |
197.730 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
337.783 |
339.560 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
115.602 |
121.564 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-39361.3 // -9407.6 |
Timing
Factor |
|
Cpu |
49398.65 |
System |
3845.81 |
Elapsed |
58850.37 |