JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-247.5736 |
eV |
Kinetic Energy |
224.0827 |
eV |
Coulomb (Steric+OrbInt) Energy |
2.6897 |
eV |
XC Energy |
-239.7721 |
eV |
Solvation |
-1.8712 |
eV |
Dispersion Energy |
-0.7453 |
eV |
Total Bonding Energy |
-263.1899 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000006451 |
Orthogonalized Fragments: |
0.00023520929229 |
SCF: |
0.00039758455789 |
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 |
42.76889999 |
quad-xy |
5.95608411 |
quad-xz |
0.04970290 |
quad-yy |
12.75730274 |
quad-yz |
0.01660048 |
quad-zz |
-55.52620273 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.75000 |
2.28038 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.536 |
34.761 |
55.069 |
133.366 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
177.038 |
178.816 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
68.550 |
74.512 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-24809.7 // -5929.7 |
Timing
Factor |
|
Cpu |
34665.49 |
System |
186.77 |
Elapsed |
35019.66 |