JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-234.0054 |
eV |
Kinetic Energy |
307.5524 |
eV |
Coulomb (Steric+OrbInt) Energy |
-97.7908 |
eV |
XC Energy |
-277.3004 |
eV |
Solvation |
-6.2665 |
eV |
Dispersion Energy |
-4.6548 |
eV |
Total Bonding Energy |
-312.4655 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000297172 |
Orthogonalized Fragments: |
0.00043015347466 |
SCF: |
0.00037566820754 |
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 |
-2.69838020 |
quad-xy |
0.02452827 |
quad-xz |
1.21894150 |
quad-yy |
-0.61356669 |
quad-yz |
0.33421346 |
quad-zz |
3.31194689 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.05486 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.612 |
34.103 |
84.592 |
162.307 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
334.938 |
336.716 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
95.890 |
101.852 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-28939.5 // -6916.7 |
Timing
Factor |
|
Cpu |
26978.73 |
System |
394.96 |
Elapsed |
27604.66 |