JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-359.6110 |
eV |
Kinetic Energy |
450.2403 |
eV |
Coulomb (Steric+OrbInt) Energy |
-124.5329 |
eV |
XC Energy |
-409.1838 |
eV |
Solvation |
-5.5718 |
eV |
Dispersion Energy |
-6.1818 |
eV |
Total Bonding Energy |
-454.8410 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000001522771 |
Orthogonalized Fragments: |
0.00066435551601 |
SCF: |
0.00065934068020 |
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 |
55.80433564 |
quad-xy |
4.60851225 |
quad-xz |
-0.07981737 |
quad-yy |
-17.54740186 |
quad-yz |
-1.85263353 |
quad-zz |
-38.25693378 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.21075 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.828 |
37.075 |
125.768 |
207.671 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
453.715 |
455.493 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
136.917 |
142.879 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-42236.3 // -10094.7 |
Timing
Factor |
|
Cpu |
92657.29 |
System |
930.67 |
Elapsed |
94045.26 |