GENERAL INFO

Title: I1-Ag-NBO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C2F6Ag
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: -822.160623223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9651 -56.4075 -8.9799 60.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6237 -730.3786 -84.7324 -222.7053 -35.4487 -105.4566

JOB |

Energies

Energy Value Units
SCF Done: -822.160623223 Eh
Zero-point correction 0.024880 Eh
Thermal correction to Energy 0.034936 Eh
Thermal correction to Enthalpy 0.035881 Eh
Thermal correction to Gibbs Free Energy -0.014670 Eh
Sum of electronic and zero-point Energies -822.135743 Eh
Sum of electronic and thermal Energies -822.125687 Eh
Sum of electronic and thermal Enthalpies -822.124743 Eh
Sum of electronic and thermal Free Energies -822.175294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9651 -56.4075 -8.9799 60.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6237 -730.3786 -84.7324 -222.7053 -35.4487 -105.4566

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