JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-296.4261 |
eV |
Kinetic Energy |
322.0265 |
eV |
Coulomb (Steric+OrbInt) Energy |
-44.3173 |
eV |
XC Energy |
-360.8558 |
eV |
Solvation |
-2.4487 |
eV |
Dispersion Energy |
-2.4130 |
eV |
Total Bonding Energy |
-384.4345 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000026072 |
Orthogonalized Fragments: |
0.00043886355677 |
SCF: |
0.00037997548367 |
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 |
-4.48928032 |
quad-xy |
14.58255815 |
quad-xz |
5.54032337 |
quad-yy |
-0.13120960 |
quad-yz |
-1.27177616 |
quad-zz |
4.62048992 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.48513 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.529 |
36.060 |
122.888 |
203.476 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
382.625 |
384.402 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
128.052 |
134.013 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-35735.3 // -8540.9 |
Timing
Factor |
|
Cpu |
167279.64 |
System |
621.92 |
Elapsed |
167994.50 |