JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-354.9883 |
eV |
Kinetic Energy |
360.4599 |
eV |
Coulomb (Steric+OrbInt) Energy |
-38.1694 |
eV |
XC Energy |
-385.7238 |
eV |
Solvation |
-0.6686 |
eV |
Dispersion Energy |
-2.0600 |
eV |
Total Bonding Energy |
-421.1501 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000026694 |
Orthogonalized Fragments: |
0.00035484623221 |
SCF: |
0.00064404182846 |
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 |
-29.41138323 |
quad-xy |
8.04273573 |
quad-xz |
11.39738642 |
quad-yy |
16.49844311 |
quad-yz |
3.44613699 |
quad-zz |
12.91294012 |
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): |
45.186 |
37.394 |
112.686 |
195.266 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
340.136 |
341.913 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
115.991 |
121.952 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-39445.3 // -9427.7 |
Timing
Factor |
|
Cpu |
155749.53 |
System |
387.82 |
Elapsed |
156057.73 |