JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-78.6757 |
eV |
Kinetic Energy |
69.5998 |
eV |
Coulomb (Steric+OrbInt) Energy |
9.4728 |
eV |
XC Energy |
-75.7541 |
eV |
Solvation |
-6.3768 |
eV |
Dispersion Energy |
-0.2939 |
eV |
Total Bonding Energy |
-82.0279 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000162922 |
Orthogonalized Fragments: |
0.00003826807928 |
SCF: |
0.00011365449430 |
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 |
-38.30974351 |
10.47407390 |
0.57773462 |
19.43074324 |
-0.62328023 |
18.87900027 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.323 |
34.640 |
61.511 |
141.474 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
21.619 |
23.397 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
49.463 |
55.424 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-7990.6 // -1909.8 |
Timing
Factor |
|
Cpu |
7994.63 |
System |
483.41 |
Elapsed |
8530.26 |