JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-244.9888 |
eV |
Kinetic Energy |
287.1039 |
eV |
Coulomb (Steric+OrbInt) Energy |
-68.0233 |
eV |
XC Energy |
-305.6477 |
eV |
Solvation |
-6.3711 |
eV |
Dispersion Energy |
-2.1070 |
eV |
Total Bonding Energy |
-340.0340 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000008989 |
Orthogonalized Fragments: |
0.00026116857915 |
SCF: |
0.00031858174403 |
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 |
13.67108163 |
quad-xy |
0.03613837 |
quad-xz |
0.21955473 |
quad-yy |
9.74382914 |
quad-yz |
-3.68527956 |
quad-zz |
-23.41491078 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.05002 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.612 |
34.241 |
88.072 |
165.925 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
363.161 |
364.939 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
103.502 |
109.463 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-31485.9 // -7525.3 |
Timing
Factor |
|
Cpu |
83213.93 |
System |
356.56 |
Elapsed |
83653.89 |