JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-424.8519 |
eV |
Kinetic Energy |
426.3177 |
eV |
Coulomb (Steric+OrbInt) Energy |
-36.6781 |
eV |
XC Energy |
-454.9520 |
eV |
Solvation |
-0.6700 |
eV |
Dispersion Energy |
-2.4353 |
eV |
Total Bonding Energy |
-493.2697 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000076059 |
Orthogonalized Fragments: |
0.00043199201446 |
SCF: |
0.00076592907400 |
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 |
-12.01768491 |
quad-xy |
13.87005950 |
quad-xz |
-2.93370074 |
quad-yy |
11.78802537 |
quad-yz |
10.85730251 |
quad-zz |
0.22965954 |
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): |
45.415 |
38.557 |
128.886 |
212.858 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
387.296 |
389.074 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
139.059 |
145.020 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-46228.4 // -11048.9 |
Timing
Factor |
|
Cpu |
89928.64 |
System |
882.46 |
Elapsed |
91192.00 |