GENERAL INFO

Title: C6transoid
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67369
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H21ClAuP
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: -1559.75482083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3771 -8.8084 5.1282 10.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5290 -102.6443 -148.6831 2.7955 0.5302 -0.2347

JOB |

Energies

Energy Value Units
SCF Done: -1559.75482083 Eh
Zero-point correction 0.326610 Eh
Thermal correction to Energy 0.349085 Eh
Thermal correction to Enthalpy 0.350029 Eh
Thermal correction to Gibbs Free Energy 0.272375 Eh
Sum of electronic and zero-point Energies -1559.428211 Eh
Sum of electronic and thermal Energies -1559.405736 Eh
Sum of electronic and thermal Enthalpies -1559.404792 Eh
Sum of electronic and thermal Free Energies -1559.482446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3771 -8.8084 5.1282 10.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5290 -102.6443 -148.6831 2.7955 0.5302 -0.2348

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