GENERAL INFO

Title: TSB2b-8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67171
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C22H27AuP
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: -1331.62122731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7135 3.7954 -0.5053 7.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1509 -137.7577 -158.4073 8.5044 2.7840 -0.3495

JOB |

Energies

Energy Value Units
SCF Done: -1331.62121811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6313 3.7181 -0.5021 7.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5700 -137.7125 -158.4173 8.2122 2.8253 -0.3368

JOB |

Energies

Energy Value Units
SCF Done: -1331.62121811 Eh
Zero-point correction 0.425667 Eh
Thermal correction to Energy 0.451594 Eh
Thermal correction to Enthalpy 0.452538 Eh
Thermal correction to Gibbs Free Energy 0.368160 Eh
Sum of electronic and zero-point Energies -1331.195551 Eh
Sum of electronic and thermal Energies -1331.169624 Eh
Sum of electronic and thermal Enthalpies -1331.168680 Eh
Sum of electronic and thermal Free Energies -1331.253058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6313 3.7181 -0.5021 7.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5700 -137.7124 -158.4173 8.2122 2.8253 -0.3368

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