GENERAL INFO

Title: A4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67413
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H26BrAuOP
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - 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: -1228.89794490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8452 12.0554 1.4130 12.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3510 4.3560 -154.5856 -39.1014 0.2155 -4.6660

JOB |

Energies

Energy Value Units
SCF Done: -1228.89794490 Eh
Zero-point correction 0.395509 Eh
Thermal correction to Energy 0.421450 Eh
Thermal correction to Enthalpy 0.422395 Eh
Thermal correction to Gibbs Free Energy 0.337387 Eh
Sum of electronic and zero-point Energies -1228.502436 Eh
Sum of electronic and thermal Energies -1228.476495 Eh
Sum of electronic and thermal Enthalpies -1228.475550 Eh
Sum of electronic and thermal Free Energies -1228.560558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8452 12.0554 1.4130 12.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3510 4.3559 -154.5856 -39.1014 0.2155 -4.6660

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