JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-240.6570 |
eV |
Kinetic Energy |
238.2402 |
eV |
Coulomb (Steric+OrbInt) Energy |
-20.7907 |
eV |
XC Energy |
-249.7883 |
eV |
Solvation |
-1.8060 |
eV |
Dispersion Energy |
-1.0516 |
eV |
Total Bonding Energy |
-275.8534 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000008312 |
Orthogonalized Fragments: |
0.00024961181160 |
SCF: |
0.00037569511196 |
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 |
0.44975637 |
quad-xy |
8.32964464 |
quad-xz |
-6.90036304 |
quad-yy |
19.00648019 |
quad-yz |
2.61793523 |
quad-zz |
-19.45623656 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.75000 |
0.75669 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.722 |
35.107 |
66.008 |
144.837 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
218.195 |
219.972 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
72.859 |
78.821 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-25873.6 // -6183.9 |
Timing
Factor |
|
Cpu |
29540.50 |
System |
292.30 |
Elapsed |
30392.91 |