GENERAL INFO

Title: C10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67393
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H26ClAuOP
Calculation type: Geometry optimization Structure
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1675.91375346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6555 4.4634 -4.1206 6.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9792 -46.6713 -139.3637 -9.2318 0.0043 -16.2141

JOB |

Energies

Energy Value Units
SCF Done: -1675.91375346 Eh
Zero-point correction 0.395612 Eh
Thermal correction to Energy 0.421543 Eh
Thermal correction to Enthalpy 0.422487 Eh
Thermal correction to Gibbs Free Energy 0.337586 Eh
Sum of electronic and zero-point Energies -1675.518141 Eh
Sum of electronic and thermal Energies -1675.492211 Eh
Sum of electronic and thermal Enthalpies -1675.491266 Eh
Sum of electronic and thermal Free Energies -1675.576167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6555 4.4634 -4.1206 6.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9792 -46.6713 -139.3637 -9.2318 0.0043 -16.2141

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