JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-294.8927 |
eV |
Kinetic Energy |
324.0313 |
eV |
Coulomb (Steric+OrbInt) Energy |
-47.6100 |
eV |
XC Energy |
-362.2824 |
eV |
Solvation |
-2.3330 |
eV |
Dispersion Energy |
-2.3786 |
eV |
Total Bonding Energy |
-385.4654 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000026068 |
Orthogonalized Fragments: |
0.00045285647227 |
SCF: |
0.00038819107640 |
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 |
-3.21159009 |
quad-xy |
-12.42685615 |
quad-xz |
8.34565246 |
quad-yy |
1.89820159 |
quad-yz |
2.48842059 |
quad-zz |
1.31338849 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.00933 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.529 |
36.111 |
125.195 |
205.835 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
383.327 |
385.104 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
129.642 |
135.603 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-35834.8 // -8564.7 |
Timing
Factor |
|
Cpu |
137977.97 |
System |
501.93 |
Elapsed |
138565.78 |