JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-316.6071 |
eV |
Kinetic Energy |
427.3627 |
eV |
Coulomb (Steric+OrbInt) Energy |
-143.0132 |
eV |
XC Energy |
-387.3095 |
eV |
Solvation |
-5.8318 |
eV |
Dispersion Energy |
-6.4483 |
eV |
Total Bonding Energy |
-431.8473 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000362062 |
Orthogonalized Fragments: |
0.00050798353510 |
SCF: |
0.00049900056558 |
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 |
44.23028017 |
quad-xy |
0.10138530 |
quad-xz |
-5.41470984 |
quad-yy |
-22.31373778 |
quad-yz |
1.10914636 |
quad-zz |
-21.91654239 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.57368 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.390 |
36.091 |
112.624 |
193.105 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
463.903 |
465.680 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
128.695 |
134.657 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-39956.9 // -9549.9 |
Timing
Factor |
|
Cpu |
88718.06 |
System |
553.65 |
Elapsed |
89533.91 |