ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -75.2981652749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0015 -7.6204 7.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.1476 -14.1476 -20.1926 -0.0000 -0.0003 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -75.2981652749 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.013915 Eh
Sum of electronic and zero-point Energies -75.298165 Eh
Sum of electronic and thermal Energies -75.296749 Eh
Sum of electronic and thermal Enthalpies -75.295805 Eh
Sum of electronic and thermal Free Energies -75.312080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0015 -7.6204 7.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.1476 -14.1476 -20.1926 -0.0000 -0.0003 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License