JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-81.6113 |
eV |
Kinetic Energy |
69.2476 |
eV |
Coulomb (Steric+OrbInt) Energy |
3.9922 |
eV |
XC Energy |
-73.2711 |
eV |
Solvation |
-1.9547 |
eV |
Dispersion Energy |
-0.3722 |
eV |
Total Bonding Energy |
-83.9696 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000162945 |
Orthogonalized Fragments: |
0.00004115428999 |
SCF: |
0.00005567957111 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-47.96357710 |
4.87312853 |
-2.03856078 |
32.28960051 |
1.79201089 |
15.67397659 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.75000 |
0.75253 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.333 |
34.869 |
66.635 |
146.837 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
31.914 |
33.691 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
52.678 |
58.640 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-8141.6 // -1945.9 |
Timing
Factor |
|
Cpu |
10283.28 |
System |
2467.01 |
Elapsed |
12800.05 |