JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-471.5072 |
eV |
Kinetic Energy |
489.3728 |
eV |
Coulomb (Steric+OrbInt) Energy |
-50.3787 |
eV |
XC Energy |
-536.1845 |
eV |
Solvation |
-3.0605 |
eV |
Dispersion Energy |
-3.3255 |
eV |
Total Bonding Energy |
-575.0835 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000019637 |
Orthogonalized Fragments: |
0.00055543412162 |
SCF: |
0.00067612671959 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
-20.55735463 |
quad-xy |
0.21530888 |
quad-xz |
-118.51401401 |
quad-yy |
87.17400738 |
quad-yz |
5.92925644 |
quad-zz |
-66.61665274 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
4.62260 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.752 |
38.350 |
164.019 |
248.122 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
468.502 |
470.279 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
172.425 |
178.386 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-53826.5 // -12864.8 |
Timing
Factor |
|
Cpu |
65346.76 |
System |
5021.22 |
Elapsed |
73456.00 |