JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-254.6505 |
eV |
Kinetic Energy |
250.6504 |
eV |
Coulomb (Steric+OrbInt) Energy |
-20.0868 |
eV |
XC Energy |
-262.0855 |
eV |
Solvation |
-1.9148 |
eV |
Dispersion Energy |
-1.1887 |
eV |
Total Bonding Energy |
-289.2759 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000008984 |
Orthogonalized Fragments: |
0.00026600659818 |
SCF: |
0.00039255269669 |
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 |
30.24921106 |
quad-xy |
11.02287036 |
quad-xz |
4.99120588 |
quad-yy |
-23.64233680 |
quad-yz |
0.06529769 |
quad-zz |
-6.60687426 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.29737 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.946 |
35.115 |
73.008 |
152.069 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
224.103 |
225.880 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
80.771 |
86.733 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-27153 // -6489.7 |
Timing
Factor |
|
Cpu |
35026.71 |
System |
216.49 |
Elapsed |
35292.96 |