GENERAL INFO

Title: A14
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67431
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H30BrAuO2P
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1344.63821974 Eh
Zero-point correction 0.445865 Eh
Thermal correction to Energy 0.476815 Eh
Thermal correction to Enthalpy 0.477759 Eh
Thermal correction to Gibbs Free Energy 0.380845 Eh
Sum of electronic and zero-point Energies -1344.192355 Eh
Sum of electronic and thermal Energies -1344.161405 Eh
Sum of electronic and thermal Enthalpies -1344.160460 Eh
Sum of electronic and thermal Free Energies -1344.257375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3794 -10.3520 -2.4642 13.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4624 -107.4290 -135.0747 -1.8305 -22.6706 -1.8867

JOB |

Energies

Energy Value Units
SCF Done: -1344.63821974 Eh
Zero-point correction 0.445865 Eh
Thermal correction to Energy 0.476815 Eh
Thermal correction to Enthalpy 0.477759 Eh
Thermal correction to Gibbs Free Energy 0.380845 Eh
Sum of electronic and zero-point Energies -1344.192355 Eh
Sum of electronic and thermal Energies -1344.161405 Eh
Sum of electronic and thermal Enthalpies -1344.160460 Eh
Sum of electronic and thermal Free Energies -1344.257375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3794 -10.3519 -2.4642 13.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4624 -107.4290 -135.0747 -1.8305 -22.6705 -1.8867

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