GENERAL INFO

Title: C4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67372
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H26ClAuOP
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: 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: -1675.91806522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3855 11.9675 2.7193 12.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7047 9.8573 -148.4637 -29.3676 -0.9400 0.4503

JOB |

Energies

Energy Value Units
SCF Done: -1675.91806522 Eh
Zero-point correction 0.396093 Eh
Thermal correction to Energy 0.421782 Eh
Thermal correction to Enthalpy 0.422726 Eh
Thermal correction to Gibbs Free Energy 0.338815 Eh
Sum of electronic and zero-point Energies -1675.521972 Eh
Sum of electronic and thermal Energies -1675.496283 Eh
Sum of electronic and thermal Enthalpies -1675.495339 Eh
Sum of electronic and thermal Free Energies -1675.579250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3855 11.9675 2.7193 12.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7047 9.8572 -148.4637 -29.3677 -0.9400 0.4503

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