JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-250.5851 |
eV |
Kinetic Energy |
236.9916 |
eV |
Coulomb (Steric+OrbInt) Energy |
0.7476 |
eV |
XC Energy |
-259.5988 |
eV |
Solvation |
-2.4110 |
eV |
Dispersion Energy |
-0.8732 |
eV |
Total Bonding Energy |
-275.7290 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000024043 |
Orthogonalized Fragments: |
0.00024983127759 |
SCF: |
0.00042173643878 |
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 |
1.29524683 |
quad-xy |
-10.03564449 |
quad-xz |
0.55763251 |
quad-yy |
24.28689743 |
quad-yz |
-4.26016778 |
quad-zz |
-25.58214426 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.02578 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.141 |
35.087 |
68.856 |
148.084 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
177.956 |
179.734 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
77.408 |
83.370 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-26034 // -6222.3 |
Timing
Factor |
|
Cpu |
18022.27 |
System |
152.20 |
Elapsed |
18348.90 |