JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-258.8809 |
eV |
Kinetic Energy |
352.4083 |
eV |
Coulomb (Steric+OrbInt) Energy |
-119.7303 |
eV |
XC Energy |
-317.5128 |
eV |
Solvation |
-5.8938 |
eV |
Dispersion Energy |
-5.3326 |
eV |
Total Bonding Energy |
-354.9421 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000001441873 |
Orthogonalized Fragments: |
0.00056020950170 |
SCF: |
0.00047213269388 |
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 |
42.27895369 |
quad-xy |
-5.70263058 |
quad-xz |
3.14052103 |
quad-yy |
-23.26020583 |
quad-yz |
3.03118000 |
quad-zz |
-19.01874786 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.27907 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.074 |
35.074 |
101.325 |
180.473 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
383.390 |
385.167 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
112.592 |
118.553 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-32857.8 // -7853.2 |
Timing
Factor |
|
Cpu |
56045.97 |
System |
437.74 |
Elapsed |
56715.01 |