JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-109.3809 |
eV |
Kinetic Energy |
163.4632 |
eV |
Coulomb (Steric+OrbInt) Energy |
-68.4589 |
eV |
XC Energy |
-166.6242 |
eV |
Solvation |
-7.0792 |
eV |
Dispersion Energy |
-1.1911 |
eV |
Total Bonding Energy |
-189.2712 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000016114 |
Orthogonalized Fragments: |
0.00013612641938 |
SCF: |
0.00016954254700 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
54.04780907 |
quad-xy |
-2.72077032 |
quad-xz |
0.02991147 |
quad-yy |
-32.22480315 |
quad-yz |
-18.02085626 |
quad-zz |
-21.82300591 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
4.23756 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
42.953 |
32.667 |
99.093 |
174.714 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
208.668 |
210.446 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
85.778 |
91.739 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-17596.9 // -4205.7 |
Timing
Factor |
|
Cpu |
40428.76 |
System |
1554.70 |
Elapsed |
42686.58 |