JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-255.7238 |
eV |
Kinetic Energy |
249.3443 |
eV |
Coulomb (Steric+OrbInt) Energy |
-16.0480 |
eV |
XC Energy |
-263.5985 |
eV |
Solvation |
-2.0414 |
eV |
Dispersion Energy |
-1.2036 |
eV |
Total Bonding Energy |
-289.2711 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000008974 |
Orthogonalized Fragments: |
0.00026328933529 |
SCF: |
0.00039226105874 |
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 |
42.77294044 |
quad-xy |
-9.65063831 |
quad-xz |
2.88437474 |
quad-yy |
-30.52540543 |
quad-yz |
-4.87603899 |
quad-zz |
-12.24753500 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.00507 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.946 |
35.095 |
82.789 |
161.830 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
225.494 |
227.271 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
83.812 |
89.774 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-27158.9 // -6491.1 |
Timing
Factor |
|
Cpu |
51266.38 |
System |
184.08 |
Elapsed |
51646.39 |