GENERAL INFO

Title: TSC3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67147
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

Frozen section

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: -1560.13514504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3613 -0.7739 0.2349 4.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9302 -119.2553 -135.8340 4.0639 2.0549 1.6542

JOB |

Energies

Energy Value Units
SCF Done: -1560.13509161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8573 -0.6763 0.1997 4.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4185 -119.1435 -135.9701 3.4314 2.2149 1.7592

JOB |

Energies

Energy Value Units
SCF Done: -1560.13509161 Eh
Zero-point correction 0.335767 Eh
Thermal correction to Energy 0.359361 Eh
Thermal correction to Enthalpy 0.360306 Eh
Thermal correction to Gibbs Free Energy 0.279804 Eh
Sum of electronic and zero-point Energies -1559.799324 Eh
Sum of electronic and thermal Energies -1559.775730 Eh
Sum of electronic and thermal Enthalpies -1559.774786 Eh
Sum of electronic and thermal Free Energies -1559.855288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8573 -0.6763 0.1996 4.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4185 -119.1436 -135.9701 3.4314 2.2149 1.7591

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