GENERAL INFO

Title: A3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67417
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: -1113.16084919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3015 5.4039 30.0775 30.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0446 -100.7264 55.7657 -30.6719 -46.6878 38.3328

JOB |

Energies

Energy Value Units
SCF Done: -1113.16084919 Eh
Zero-point correction 0.338141 Eh
Thermal correction to Energy 0.360991 Eh
Thermal correction to Enthalpy 0.361935 Eh
Thermal correction to Gibbs Free Energy 0.283881 Eh
Sum of electronic and zero-point Energies -1112.822708 Eh
Sum of electronic and thermal Energies -1112.799858 Eh
Sum of electronic and thermal Enthalpies -1112.798914 Eh
Sum of electronic and thermal Free Energies -1112.876968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3015 5.4039 30.0775 30.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0447 -100.7265 55.7657 -30.6719 -46.6877 38.3328

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