JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-251.5514 |
eV |
Kinetic Energy |
231.3322 |
eV |
Coulomb (Steric+OrbInt) Energy |
8.5332 |
eV |
XC Energy |
-256.5325 |
eV |
Solvation |
-3.2512 |
eV |
Dispersion Energy |
-0.9246 |
eV |
Total Bonding Energy |
-272.3943 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000029913 |
Orthogonalized Fragments: |
0.00026973599528 |
SCF: |
0.00040878724967 |
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 |
34.17692058 |
quad-xy |
-17.63202905 |
quad-xz |
1.17219906 |
quad-yy |
12.29242294 |
quad-yz |
-0.83837510 |
quad-zz |
-46.46934352 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.93750 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.175 |
35.021 |
62.066 |
141.261 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
180.089 |
181.867 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
75.160 |
81.122 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-25694.9 // -6141.2 |
Timing
Factor |
|
Cpu |
22479.46 |
System |
104.78 |
Elapsed |
22691.59 |