JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-253.4959 |
eV |
Kinetic Energy |
250.5386 |
eV |
Coulomb (Steric+OrbInt) Energy |
-21.6791 |
eV |
XC Energy |
-261.1784 |
eV |
Solvation |
-1.7675 |
eV |
Dispersion Energy |
-1.1900 |
eV |
Total Bonding Energy |
-288.7723 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000008978 |
Orthogonalized Fragments: |
0.00026205136100 |
SCF: |
0.00038656928801 |
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 |
-0.07227082 |
quad-xy |
-1.13647537 |
quad-xz |
-6.90810143 |
quad-yy |
38.51683799 |
quad-yz |
1.86279309 |
quad-zz |
-38.44456717 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.03679 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.946 |
35.550 |
80.631 |
160.127 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
223.742 |
225.520 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
82.057 |
88.019 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-27116 // -6480.9 |
Timing
Factor |
|
Cpu |
36482.82 |
System |
280.21 |
Elapsed |
36864.19 |