JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-399.6433 |
eV |
Kinetic Energy |
425.0412 |
eV |
Coulomb (Steric+OrbInt) Energy |
-64.1184 |
eV |
XC Energy |
-451.7706 |
eV |
Solvation |
-0.2825 |
eV |
Dispersion Energy |
-2.4492 |
eV |
Total Bonding Energy |
-493.2228 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000041437 |
Orthogonalized Fragments: |
0.00039846226356 |
SCF: |
0.00070650873336 |
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 |
6.08112936 |
quad-xy |
-8.36764011 |
quad-xz |
5.75869263 |
quad-yy |
3.81158076 |
quad-yz |
6.18024738 |
quad-zz |
-9.89271012 |
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): |
45.000 |
37.485 |
137.640 |
220.125 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
417.516 |
419.293 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
139.625 |
145.587 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-46106.6 // -11019.7 |
Timing
Factor |
|
Cpu |
63101.47 |
System |
3983.93 |
Elapsed |
74699.43 |