JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-255.6215 |
eV |
Kinetic Energy |
255.8271 |
eV |
Coulomb (Steric+OrbInt) Energy |
-25.4166 |
eV |
XC Energy |
-263.7169 |
eV |
Solvation |
-5.6784 |
eV |
Dispersion Energy |
-1.1258 |
eV |
Total Bonding Energy |
-295.7321 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000008017 |
Orthogonalized Fragments: |
0.00027406299909 |
SCF: |
0.00040522653205 |
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 |
-12.49983855 |
quad-xy |
0.01669562 |
quad-xz |
-1.06897609 |
quad-yy |
-13.12716092 |
quad-yz |
-1.20381442 |
quad-zz |
25.62699947 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.75000 |
0.75253 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.806 |
35.212 |
65.846 |
144.863 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
244.232 |
246.009 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
77.430 |
83.391 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-27682.7 // -6616.3 |
Timing
Factor |
|
Cpu |
21785.81 |
System |
1761.27 |
Elapsed |
23647.70 |