JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-372.5393 |
eV |
Kinetic Energy |
472.0818 |
eV |
Coulomb (Steric+OrbInt) Energy |
-132.9108 |
eV |
XC Energy |
-430.2220 |
eV |
Solvation |
-5.6637 |
eV |
Dispersion Energy |
-6.7303 |
eV |
Total Bonding Energy |
-475.9843 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000410541 |
Orthogonalized Fragments: |
0.00059289418497 |
SCF: |
0.00064154157887 |
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 |
32.43891167 |
quad-xy |
1.66831897 |
quad-xz |
-2.77664621 |
quad-yy |
-7.26013746 |
quad-yz |
0.38256074 |
quad-zz |
-25.17877421 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.12574 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.796 |
36.929 |
128.625 |
210.350 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
474.059 |
475.836 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
141.348 |
147.310 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-44194.5 // -10562.7 |
Timing
Factor |
|
Cpu |
280161.82 |
System |
2225.04 |
Elapsed |
303715.28 |