GENERAL INFO

Title: A6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67409
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H21BrAuP
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: -1112.73554827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8258 -8.8731 5.1723 10.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0603 -103.8919 -149.2265 4.0157 -0.3700 -1.1541

JOB |

Energies

Energy Value Units
SCF Done: -1112.73554827 Eh
Zero-point correction 0.326081 Eh
Thermal correction to Energy 0.348815 Eh
Thermal correction to Enthalpy 0.349759 Eh
Thermal correction to Gibbs Free Energy 0.270949 Eh
Sum of electronic and zero-point Energies -1112.409467 Eh
Sum of electronic and thermal Energies -1112.386733 Eh
Sum of electronic and thermal Enthalpies -1112.385789 Eh
Sum of electronic and thermal Free Energies -1112.464599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8258 -8.8731 5.1723 10.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0603 -103.8919 -149.2263 4.0156 -0.3700 -1.1541

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