JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-424.0310 |
eV |
Kinetic Energy |
426.5473 |
eV |
Coulomb (Steric+OrbInt) Energy |
-37.2863 |
eV |
XC Energy |
-454.9536 |
eV |
Solvation |
-0.9434 |
eV |
Dispersion Energy |
-2.5990 |
eV |
Total Bonding Energy |
-493.2660 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000076064 |
Orthogonalized Fragments: |
0.00043425377118 |
SCF: |
0.00076945961238 |
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 |
-25.61020713 |
quad-xy |
-9.53360497 |
quad-xz |
-18.15337224 |
quad-yy |
20.01583821 |
quad-yz |
9.17724042 |
quad-zz |
5.59436892 |
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): |
45.415 |
38.305 |
144.689 |
228.408 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
388.316 |
390.093 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
143.317 |
149.278 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-46243.2 // -11052.4 |
Timing
Factor |
|
Cpu |
90952.86 |
System |
555.70 |
Elapsed |
91763.09 |