GENERAL INFO

Title: C5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67371
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25ClAuOP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -1675.50909478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0720 -8.9408 2.8607 10.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9274 -107.4868 -157.0597 -0.9376 -2.9381 0.8147

JOB |

Energies

Energy Value Units
SCF Done: -1675.50909478 Eh
Zero-point correction 0.383191 Eh
Thermal correction to Energy 0.408372 Eh
Thermal correction to Enthalpy 0.409316 Eh
Thermal correction to Gibbs Free Energy 0.326273 Eh
Sum of electronic and zero-point Energies -1675.125904 Eh
Sum of electronic and thermal Energies -1675.100723 Eh
Sum of electronic and thermal Enthalpies -1675.099779 Eh
Sum of electronic and thermal Free Energies -1675.182821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0720 -8.9408 2.8607 10.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9274 -107.4868 -157.0597 -0.9375 -2.9382 0.8147

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