GENERAL INFO

Title: A6cisoid
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67410
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: -1112.73493576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3914 -8.5768 0.3363 9.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0829 -98.8442 -148.1845 -3.4534 0.0358 -5.6160

JOB |

Energies

Energy Value Units
SCF Done: -1112.73493576 Eh
Zero-point correction 0.325693 Eh
Thermal correction to Energy 0.348585 Eh
Thermal correction to Enthalpy 0.349529 Eh
Thermal correction to Gibbs Free Energy 0.270165 Eh
Sum of electronic and zero-point Energies -1112.409243 Eh
Sum of electronic and thermal Energies -1112.386351 Eh
Sum of electronic and thermal Enthalpies -1112.385407 Eh
Sum of electronic and thermal Free Energies -1112.464770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3914 -8.5768 0.3363 9.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0828 -98.8442 -148.1845 -3.4533 0.0358 -5.6160

Report data Creative Commons License
This HTML file Creative Commons License