JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-633.1686 |
eV |
Kinetic Energy |
-23.8134 |
eV |
Coulomb (Steric+OrbInt) Energy |
315.3897 |
eV |
XC Energy |
-588.8215 |
eV |
Dispersion Energy |
-16.1035 |
eV |
Total Bonding Energy |
-946.5173 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000048518 |
Orthogonalized Fragments: |
0.00207018251101 |
SCF: |
0.00728321993026 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-10.14165784 |
-6.37553290 |
3.20418207 |
0.36208373 |
1.52575140 |
9.77957411 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
46.937 |
40.158 |
268.733 |
355.828 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
811.631 |
813.408 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
269.951 |
275.913 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-88363.1 // -21119.3 |
Timing
Factor |
|
Cpu |
25872.96 |
System |
1403.41 |
Elapsed |
27371.57 |