JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-260.0498 |
eV |
Kinetic Energy |
249.2076 |
eV |
Coulomb (Steric+OrbInt) Energy |
-5.5191 |
eV |
XC Energy |
-269.7989 |
eV |
Solvation |
-2.7282 |
eV |
Dispersion Energy |
-0.8887 |
eV |
Total Bonding Energy |
-289.7771 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000006728 |
Orthogonalized Fragments: |
0.00025967084700 |
SCF: |
0.00042181442049 |
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 |
30.05416195 |
quad-xy |
9.08250358 |
quad-xz |
3.18663844 |
quad-yy |
11.07495049 |
quad-yz |
1.80065534 |
quad-zz |
-41.12911244 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.75582 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.744 |
34.978 |
68.423 |
147.145 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
183.536 |
185.313 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
79.351 |
85.313 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-27365 // -6540.4 |
Timing
Factor |
|
Cpu |
29963.60 |
System |
131.13 |
Elapsed |
30232.50 |