JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-371.9130 |
eV |
Kinetic Energy |
471.3824 |
eV |
Coulomb (Steric+OrbInt) Energy |
-132.8288 |
eV |
XC Energy |
-430.0003 |
eV |
Solvation |
-5.6840 |
eV |
Dispersion Energy |
-6.6524 |
eV |
Total Bonding Energy |
-475.6961 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000410510 |
Orthogonalized Fragments: |
0.00059287986335 |
SCF: |
0.00064335180346 |
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 |
46.94329154 |
quad-xy |
-0.19488179 |
quad-xz |
-2.63926322 |
quad-yy |
-19.17460296 |
quad-yz |
-0.96020070 |
quad-zz |
-27.76868858 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.13920 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.796 |
36.948 |
128.950 |
210.694 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
474.276 |
476.053 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
141.230 |
147.192 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-44166.2 // -10556 |
Timing
Factor |
|
Cpu |
243817.92 |
System |
828.68 |
Elapsed |
244853.59 |