GENERAL INFO

Title: A10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67434
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: -1228.89360953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4101 4.9153 -4.2092 6.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0887 -45.9893 -143.7815 6.7132 1.9501 -11.1947

JOB |

Energies

Energy Value Units
SCF Done: -1228.89360953 Eh
Zero-point correction 0.394726 Eh
Thermal correction to Energy 0.421063 Eh
Thermal correction to Enthalpy 0.422007 Eh
Thermal correction to Gibbs Free Energy 0.336206 Eh
Sum of electronic and zero-point Energies -1228.498884 Eh
Sum of electronic and thermal Energies -1228.472546 Eh
Sum of electronic and thermal Enthalpies -1228.471602 Eh
Sum of electronic and thermal Free Energies -1228.557404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4101 4.9153 -4.2092 6.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0889 -45.9893 -143.7815 6.7132 1.9501 -11.1947

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