GENERAL INFO

Title: TSD3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67139
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H25AuP
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: 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: -1139.88418705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6501 -0.7836 -0.0012 4.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4457 -112.1203 -129.9214 3.4047 -1.0853 -0.3446

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Energies

Energy Value Units
SCF Done: -1139.88035711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4270 0.3778 0.4302 0.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1436 -113.3168 -130.0706 8.8284 -2.8369 -0.1500

JOB |

Energies

Energy Value Units
SCF Done: -1139.88035711 Eh
Zero-point correction 0.373281 Eh
Thermal correction to Energy 0.396962 Eh
Thermal correction to Enthalpy 0.397906 Eh
Thermal correction to Gibbs Free Energy 0.318220 Eh
Sum of electronic and zero-point Energies -1139.507077 Eh
Sum of electronic and thermal Energies -1139.483395 Eh
Sum of electronic and thermal Enthalpies -1139.482451 Eh
Sum of electronic and thermal Free Energies -1139.562137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4270 0.3778 0.4302 0.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1436 -113.3168 -130.0706 8.8284 -2.8369 -0.1500

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