JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-468.3878 |
eV |
Kinetic Energy |
492.4532 |
eV |
Coulomb (Steric+OrbInt) Energy |
-54.5953 |
eV |
XC Energy |
-539.0326 |
eV |
Solvation |
-2.3698 |
eV |
Dispersion Energy |
-3.2990 |
eV |
Total Bonding Energy |
-575.2312 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000020232 |
Orthogonalized Fragments: |
0.00011154586394 |
SCF: |
0.00009920226867 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
|
|
quad-xx |
-36.59211717 |
quad-xy |
-8.85633973 |
quad-xz |
-119.29935170 |
quad-yy |
94.00138209 |
quad-yz |
-10.65186665 |
quad-zz |
-57.40926492 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
4.33250 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
45.749 |
38.292 |
181.819 |
265.860 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
462.844 |
464.621 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
177.452 |
183.414 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-53886.6 // -12879.2 |
Timing
Factor |
|
Cpu |
228383.17 |
System |
2933.00 |
Elapsed |
242681.86 |