GENERAL INFO

Title: C3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67376
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22ClAuP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -1560.18199202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9946 3.4452 0.9679 3.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8578 -117.1062 -137.1372 -6.3982 7.0505 -2.1009

JOB |

Energies

Energy Value Units
SCF Done: -1560.18199202 Eh
Zero-point correction 0.338892 Eh
Thermal correction to Energy 0.361366 Eh
Thermal correction to Enthalpy 0.362311 Eh
Thermal correction to Gibbs Free Energy 0.285859 Eh
Sum of electronic and zero-point Energies -1559.843100 Eh
Sum of electronic and thermal Energies -1559.820626 Eh
Sum of electronic and thermal Enthalpies -1559.819681 Eh
Sum of electronic and thermal Free Energies -1559.896133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9946 3.4452 0.9679 3.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8578 -117.1062 -137.1372 -6.3981 7.0505 -2.1009

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