JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-306.9338 |
eV |
Kinetic Energy |
402.3997 |
eV |
Coulomb (Steric+OrbInt) Energy |
-126.1976 |
eV |
XC Energy |
-363.5113 |
eV |
Solvation |
-5.6143 |
eV |
Dispersion Energy |
-5.4999 |
eV |
Total Bonding Energy |
-405.3572 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000001482268 |
Orthogonalized Fragments: |
0.00059874465016 |
SCF: |
0.00056245563767 |
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 |
44.82007003 |
quad-xy |
14.50831810 |
quad-xz |
2.03187701 |
quad-yy |
-15.16552164 |
quad-yz |
0.40343116 |
quad-zz |
-29.65454839 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.34844 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.475 |
36.303 |
116.277 |
197.055 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
418.215 |
419.993 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
124.215 |
130.176 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-37597.1 // -8985.9 |
Timing
Factor |
|
Cpu |
77862.43 |
System |
604.29 |
Elapsed |
78721.21 |