GENERAL INFO

Title: A8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67406
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22BrAuP
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: -1113.16512538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9602 -1.1226 -0.8522 2.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8256 -88.0931 -138.6217 31.6047 -6.5660 0.2787

JOB |

Energies

Energy Value Units
SCF Done: -1113.16512538 Eh
Zero-point correction 0.338139 Eh
Thermal correction to Energy 0.361103 Eh
Thermal correction to Enthalpy 0.362047 Eh
Thermal correction to Gibbs Free Energy 0.282395 Eh
Sum of electronic and zero-point Energies -1112.826986 Eh
Sum of electronic and thermal Energies -1112.804022 Eh
Sum of electronic and thermal Enthalpies -1112.803078 Eh
Sum of electronic and thermal Free Energies -1112.882731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9602 -1.1226 -0.8522 2.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8257 -88.0932 -138.6217 31.6047 -6.5660 0.2787

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