JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-572.7482 |
eV |
Kinetic Energy |
-40.2205 |
eV |
Coulomb (Steric+OrbInt) Energy |
292.2397 |
eV |
XC Energy |
-535.2369 |
eV |
Dispersion Energy |
-14.3864 |
eV |
Total Bonding Energy |
-870.3523 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000048028 |
Orthogonalized Fragments: |
0.00190697975309 |
SCF: |
0.00676273831107 |
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 |
-8.57672329 |
-6.74838492 |
4.19324371 |
-3.84021032 |
2.60112526 |
12.41693361 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
46.732 |
39.883 |
245.916 |
332.530 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
752.556 |
754.334 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
248.632 |
254.593 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-81232.4 // -19415 |
Timing
Factor |
|
Cpu |
25409.26 |
System |
193.58 |
Elapsed |
25679.73 |