JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-275.1103 |
eV |
Kinetic Energy |
229.4034 |
eV |
Coulomb (Steric+OrbInt) Energy |
26.7315 |
eV |
XC Energy |
-259.0066 |
eV |
Solvation |
-2.5386 |
eV |
Dispersion Energy |
-1.0363 |
eV |
Total Bonding Energy |
-281.5568 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000003069 |
Orthogonalized Fragments: |
0.00029794339110 |
SCF: |
0.00047197952026 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
19.79827263 |
quad-xy |
-7.22946718 |
quad-xz |
-1.10190402 |
quad-yy |
60.49374763 |
quad-yz |
13.95510223 |
quad-zz |
-80.29202026 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.00000 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.667 |
34.976 |
63.361 |
143.005 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
184.845 |
186.622 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
75.579 |
81.541 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-26561.2 // -6348.3 |
Timing
Factor |
|
Cpu |
27581.74 |
System |
173.67 |
Elapsed |
27880.65 |