JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-61.1871 |
eV |
Kinetic Energy |
84.9094 |
eV |
Coulomb (Steric+OrbInt) Energy |
-32.2211 |
eV |
XC Energy |
-78.7227 |
eV |
Solvation |
-0.0105 |
eV |
Dispersion Energy |
-0.5096 |
eV |
Total Bonding Energy |
-87.7416 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000048576 |
Orthogonalized Fragments: |
0.00005917671401 |
SCF: |
0.00009398106372 |
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 |
1.69746639 |
quad-xy |
-0.36234902 |
quad-xz |
0.00045151 |
quad-yy |
-1.51724324 |
quad-yz |
0.00158517 |
quad-zz |
-0.18022315 |
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): |
39.129 |
26.189 |
9.120 |
74.438 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
90.385 |
92.162 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
16.598 |
22.560 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-8170.5 // -1952.8 |
Timing
Factor |
|
Cpu |
394.75 |
System |
24.93 |
Elapsed |
432.52 |