JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-299.0263 |
eV |
Kinetic Energy |
321.4025 |
eV |
Coulomb (Steric+OrbInt) Energy |
-40.7198 |
eV |
XC Energy |
-360.7380 |
eV |
Solvation |
-2.5344 |
eV |
Dispersion Energy |
-2.4669 |
eV |
Total Bonding Energy |
-384.0830 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000026088 |
Orthogonalized Fragments: |
0.00046466908563 |
SCF: |
0.00038985158426 |
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 |
-6.24121357 |
quad-xy |
-15.65977534 |
quad-xz |
1.68397643 |
quad-yy |
1.09405568 |
quad-yz |
0.55265670 |
quad-zz |
5.14715789 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
0.00000 |
0.00000 |
Vibrational Frequencies and Intensities
Thermochemistry
Temp |
|
Transl |
Rotat |
Vibrat |
Total |
298.15 |
Entropy (cal.mol-1.K-1): |
44.529 |
35.994 |
116.936 |
197.458 |
|
Internal Energy (kcal.mol-1): |
0.889 |
0.889 |
383.271 |
385.049 |
|
Constant Volume Heat Capacity (cal.mol-1.K-1): |
2.981 |
2.981 |
127.199 |
133.161 |
|
G (kJ.mol-1 // kcal.mol-1) |
|
|
|
-35691.2 // -8530.4 |
Timing
Factor |
|
Cpu |
87478.10 |
System |
309.04 |
Elapsed |
87840.35 |