JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-571.9618 |
eV |
Kinetic Energy |
-39.1177 |
eV |
Coulomb (Steric+OrbInt) Energy |
290.3518 |
eV |
XC Energy |
-535.6331 |
eV |
Dispersion Energy |
-14.1944 |
eV |
Total Bonding Energy |
-870.5553 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000048032 |
Orthogonalized Fragments: |
0.00182548333461 |
SCF: |
0.00673707263263 |
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 |
-8.04271150 |
-3.34129363 |
11.21092463 |
-3.35807751 |
-2.89691055 |
11.40078901 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
46.732 |
39.982 |
243.884 |
330.598 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
752.721 |
754.499 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
248.562 |
254.524 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-81248.9 // -19419 |
Timing
Factor |
|
Cpu |
26961.87 |
System |
203.81 |
Elapsed |
27251.94 |