JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-117.8703 |
eV |
Kinetic Energy |
144.6527 |
eV |
Coulomb (Steric+OrbInt) Energy |
-30.6425 |
eV |
XC Energy |
-141.7121 |
eV |
Solvation |
-26.7788 |
eV |
Dispersion Energy |
-1.1120 |
eV |
Total Bonding Energy |
-173.4631 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000015792 |
Orthogonalized Fragments: |
0.00014406570204 |
SCF: |
0.00017283428251 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
58.02265528 |
quad-xy |
0.24953075 |
quad-xz |
0.26568077 |
quad-yy |
-11.34648587 |
quad-yz |
0.03269788 |
quad-zz |
-46.67616941 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
2.23053 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
42.788 |
31.911 |
62.751 |
137.450 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
209.925 |
211.702 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
69.967 |
75.929 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-16019.9 // -3828.8 |
Timing
Factor |
|
Cpu |
50288.74 |
System |
454.27 |
Elapsed |
51025.74 |