JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-298.9308 |
eV |
Kinetic Energy |
394.1063 |
eV |
Coulomb (Steric+OrbInt) Energy |
-125.0111 |
eV |
XC Energy |
-358.1059 |
eV |
Solvation |
-5.8347 |
eV |
Dispersion Energy |
-6.0875 |
eV |
Total Bonding Energy |
-399.8637 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000345852 |
Orthogonalized Fragments: |
0.00048117390253 |
SCF: |
0.00048569414075 |
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 |
35.90550229 |
quad-xy |
3.00906978 |
quad-xz |
7.73338908 |
quad-yy |
-19.82697257 |
quad-yz |
3.37843001 |
quad-zz |
-16.07852972 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.05237 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.210 |
35.517 |
106.852 |
186.579 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
428.952 |
430.729 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
120.708 |
126.670 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-37009.1 // -8845.4 |
Timing
Factor |
|
Cpu |
119840.53 |
System |
745.08 |
Elapsed |
121205.68 |