GENERAL INFO

Title: A5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67411
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25BrAuOP
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: 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: -1228.48931092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8551 -8.7663 3.6271 10.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9880 -110.5756 -164.7614 -5.0401 -5.3816 6.1301

JOB |

Energies

Energy Value Units
SCF Done: -1228.48931092 Eh
Zero-point correction 0.382534 Eh
Thermal correction to Energy 0.408051 Eh
Thermal correction to Enthalpy 0.408995 Eh
Thermal correction to Gibbs Free Energy 0.324416 Eh
Sum of electronic and zero-point Energies -1228.106777 Eh
Sum of electronic and thermal Energies -1228.081260 Eh
Sum of electronic and thermal Enthalpies -1228.080316 Eh
Sum of electronic and thermal Free Energies -1228.164895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8551 -8.7663 3.6271 10.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9881 -110.5756 -164.7614 -5.0401 -5.3816 6.1301

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