JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-70.7054 |
eV |
Kinetic Energy |
81.3293 |
eV |
Coulomb (Steric+OrbInt) Energy |
-16.9203 |
eV |
XC Energy |
-73.0223 |
eV |
Solvation |
-7.8697 |
eV |
Dispersion Energy |
-0.3866 |
eV |
Total Bonding Energy |
-87.5749 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000167656 |
Orthogonalized Fragments: |
0.00002092481372 |
SCF: |
0.00005672235076 |
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 |
-101.04794939 |
26.86912273 |
15.04988993 |
46.26713671 |
2.57878448 |
54.78081268 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.428 |
34.605 |
63.367 |
142.400 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
31.856 |
33.634 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
51.647 |
57.609 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-8484.1 // -2027.8 |
Timing
Factor |
|
Cpu |
9010.59 |
System |
968.75 |
Elapsed |
10022.06 |