JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-262.2614 |
eV |
Kinetic Energy |
247.4248 |
eV |
Coulomb (Steric+OrbInt) Energy |
-0.5910 |
eV |
XC Energy |
-270.5267 |
eV |
Solvation |
-2.6920 |
eV |
Dispersion Energy |
-0.8661 |
eV |
Total Bonding Energy |
-289.5124 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000007059 |
Orthogonalized Fragments: |
0.00026732827142 |
SCF: |
0.00043481966561 |
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 |
15.30465345 |
quad-xy |
-11.38654217 |
quad-xz |
-2.22542256 |
quad-yy |
28.92528631 |
quad-yz |
6.96316457 |
quad-zz |
-44.22993976 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.02373 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.080 |
35.082 |
70.835 |
149.997 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
182.610 |
184.387 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
80.185 |
86.146 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-27346.9 // -6536.1 |
Timing
Factor |
|
Cpu |
28866.54 |
System |
118.98 |
Elapsed |
29127.93 |