JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-310.2574 |
eV |
Kinetic Energy |
405.4782 |
eV |
Coulomb (Steric+OrbInt) Energy |
-126.3430 |
eV |
XC Energy |
-366.7919 |
eV |
Solvation |
-5.9921 |
eV |
Dispersion Energy |
-5.7428 |
eV |
Total Bonding Energy |
-409.6490 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000361895 |
Orthogonalized Fragments: |
0.00051528208027 |
SCF: |
0.00052824750875 |
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 |
35.14407896 |
quad-xy |
-4.23268381 |
quad-xz |
7.37679679 |
quad-yy |
-18.31098853 |
quad-yz |
-4.24901370 |
quad-zz |
-16.83309043 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
6.50132 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.352 |
36.068 |
111.397 |
191.816 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
420.846 |
422.623 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
122.703 |
128.665 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-37993.7 // -9080.7 |
Timing
Factor |
|
Cpu |
73088.89 |
System |
530.56 |
Elapsed |
73884.84 |