JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-254.9794 |
eV |
Kinetic Energy |
248.7803 |
eV |
Coulomb (Steric+OrbInt) Energy |
-16.3708 |
eV |
XC Energy |
-263.0174 |
eV |
Solvation |
-2.0989 |
eV |
Dispersion Energy |
-1.1254 |
eV |
Total Bonding Energy |
-288.8116 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000008966 |
Orthogonalized Fragments: |
0.00025745567231 |
SCF: |
0.00038730847085 |
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 |
-1.92857166 |
quad-xy |
-12.78629779 |
quad-xz |
-9.25893227 |
quad-yy |
32.11125840 |
quad-yz |
-11.39467573 |
quad-zz |
-30.18268674 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
1.00544 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.946 |
35.649 |
79.551 |
159.145 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
224.960 |
226.738 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
81.705 |
87.667 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-27113.5 // -6480.3 |
Timing
Factor |
|
Cpu |
32276.21 |
System |
242.49 |
Elapsed |
32542.01 |