ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -647.540744185

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6067 -4.4464 -8.5385 13.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5498 -58.2969 -68.3942 -23.4068 -18.2408 -5.5167

JOB |

Energies

Energy Value Units
SCF Done: -647.540744185
Zero-point correction 0.109215 Eh
Thermal correction to Energy 0.119257 Eh
Thermal correction to Enthalpy 0.120201 Eh
Thermal correction to Gibbs Free Energy 0.070203 Eh
Sum of electronic and zero-point Energies -647.431529 Eh
Sum of electronic and thermal Energies -647.421487 Eh
Sum of electronic and thermal Enthalpies -647.420543 Eh
Sum of electronic and thermal Free Energies -647.470541 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6067 -4.4464 -8.5385 13.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5498 -58.2969 -68.3942 -23.4068 -18.2408 -5.5167

Report data Creative Commons License
This HTML file Creative Commons License