GENERAL INFO

Title: I1-Cu-NBO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C2CuF6
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -872.562424067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9653 -56.4073 -8.9773 60.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8732 -723.4693 -77.8144 -222.7077 -35.4393 -105.4254

JOB |

Energies

Energy Value Units
SCF Done: -872.562424067 Eh
Zero-point correction 0.025420 Eh
Thermal correction to Energy 0.035160 Eh
Thermal correction to Enthalpy 0.036105 Eh
Thermal correction to Gibbs Free Energy -0.012950 Eh
Sum of electronic and zero-point Energies -872.537004 Eh
Sum of electronic and thermal Energies -872.527264 Eh
Sum of electronic and thermal Enthalpies -872.526319 Eh
Sum of electronic and thermal Free Energies -872.575374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9653 -56.4073 -8.9773 60.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8732 -723.4693 -77.8144 -222.7077 -35.4393 -105.4254

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