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: -364.557372005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5309 -1.2433 -5.4715 7.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2203 -72.9455 -67.8218 12.8857 -7.8088 7.2271

JOB |

Energies

Energy Value Units
SCF Done: -364.557372005 Eh
Zero-point correction 0.132562 Eh
Thermal correction to Energy 0.142344 Eh
Thermal correction to Enthalpy 0.143289 Eh
Thermal correction to Gibbs Free Energy 0.094480 Eh
Sum of electronic and zero-point Energies -364.424810 Eh
Sum of electronic and thermal Energies -364.415028 Eh
Sum of electronic and thermal Enthalpies -364.414083 Eh
Sum of electronic and thermal Free Energies -364.462892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5309 -1.2432 -5.4715 7.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2203 -72.9455 -67.8218 12.8857 -7.8088 7.2271

Report data Creative Commons License
This HTML file Creative Commons License