JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-309.6141 |
eV |
Kinetic Energy |
404.6845 |
eV |
Coulomb (Steric+OrbInt) Energy |
-126.6322 |
eV |
XC Energy |
-366.5097 |
eV |
Solvation |
-5.9102 |
eV |
Dispersion Energy |
-5.6851 |
eV |
Total Bonding Energy |
-409.6667 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000361890 |
Orthogonalized Fragments: |
0.00051265056894 |
SCF: |
0.00052830895459 |
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 |
36.42380275 |
quad-xy |
-0.53545583 |
quad-xz |
-8.14157339 |
quad-yy |
-21.00789744 |
quad-yz |
2.04028997 |
quad-zz |
-15.41590532 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.48463 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.352 |
36.083 |
114.026 |
194.461 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
420.823 |
422.600 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
122.978 |
128.940 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-37998.8 // -9081.9 |
Timing
Factor |
|
Cpu |
72215.78 |
System |
544.61 |
Elapsed |
72995.29 |