JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-263.5366 |
eV |
Kinetic Energy |
218.2108 |
eV |
Coulomb (Steric+OrbInt) Energy |
28.6995 |
eV |
XC Energy |
-248.0104 |
eV |
Solvation |
-1.9320 |
eV |
Dispersion Energy |
-1.0426 |
eV |
Total Bonding Energy |
-267.6114 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000020056 |
Orthogonalized Fragments: |
0.00027852854806 |
SCF: |
0.00046200278747 |
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 |
10.26605196 |
quad-xy |
6.39422036 |
quad-xz |
-1.23440318 |
quad-yy |
49.51892437 |
quad-yz |
-8.70273430 |
quad-zz |
-59.78497634 |
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): |
44.717 |
34.959 |
64.607 |
144.283 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
180.989 |
182.767 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
74.735 |
80.697 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-25233.4 // -6030.9 |
Timing
Factor |
|
Cpu |
13156.90 |
System |
249.69 |
Elapsed |
13663.51 |