JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-631.9637 |
eV |
Kinetic Energy |
-24.6687 |
eV |
Coulomb (Steric+OrbInt) Energy |
315.9768 |
eV |
XC Energy |
-588.2731 |
eV |
Dispersion Energy |
-15.9906 |
eV |
Total Bonding Energy |
-944.9194 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000048549 |
Orthogonalized Fragments: |
0.00201739218810 |
SCF: |
0.00730896100991 |
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 |
1.56854835 |
-9.43053301 |
13.12788530 |
-4.40444587 |
-2.00538433 |
2.83589753 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
46.937 |
40.140 |
268.576 |
355.653 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
811.219 |
812.996 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
269.671 |
275.633 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-88210.4 // -21082.8 |
Timing
Factor |
|
Cpu |
28579.63 |
System |
1367.42 |
Elapsed |
30050.94 |