JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-248.2968 |
eV |
Kinetic Energy |
237.4942 |
eV |
Coulomb (Steric+OrbInt) Energy |
-2.9242 |
eV |
XC Energy |
-258.9511 |
eV |
Solvation |
-2.5920 |
eV |
Dispersion Energy |
-0.8955 |
eV |
Total Bonding Energy |
-276.1654 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000023712 |
Orthogonalized Fragments: |
0.00024417392546 |
SCF: |
0.00040606404884 |
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 |
24.00773890 |
quad-xy |
-8.24665033 |
quad-xz |
-2.13951960 |
quad-yy |
5.34756032 |
quad-yz |
0.92749121 |
quad-zz |
-29.35529921 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
2.00000 |
2.87389 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
43.812 |
34.990 |
65.321 |
144.124 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
178.932 |
180.710 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
76.474 |
82.436 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-26067.1 // -6230.2 |
Timing
Factor |
|
Cpu |
27107.99 |
System |
129.40 |
Elapsed |
27361.91 |