JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-258.8683 |
eV |
Kinetic Energy |
225.0929 |
eV |
Coulomb (Steric+OrbInt) Energy |
24.5634 |
eV |
XC Energy |
-262.9815 |
eV |
Solvation |
-2.5617 |
eV |
Dispersion Energy |
-1.0505 |
eV |
Total Bonding Energy |
-275.8056 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000020053 |
Orthogonalized Fragments: |
0.00029459950850 |
SCF: |
0.00045787926539 |
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 |
30.40605682 |
quad-xy |
3.58006465 |
quad-xz |
2.84991074 |
quad-yy |
-7.01792818 |
quad-yz |
0.38176452 |
quad-zz |
-23.38812863 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.00000 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.717 |
34.987 |
63.029 |
142.733 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
179.270 |
181.047 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
75.615 |
81.577 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-26029.3 // -6221.1 |
Timing
Factor |
|
Cpu |
23217.79 |
System |
104.07 |
Elapsed |
23430.48 |