GENERAL INFO

Title: TSbD6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67156
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C19H33AuO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -1371.35085686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2659 3.7698 1.4664 13.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
19.1124 -149.2415 -141.6812 -4.8640 9.5583 11.2997

JOB |

Energies

Energy Value Units
SCF Done: -1371.35143268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6042 4.8546 0.7036 13.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
6.9558 -148.5480 -139.4032 1.4414 8.9211 8.3109

JOB |

Energies

Energy Value Units
SCF Done: -1371.35143268 Eh
Zero-point correction 0.479241 Eh
Thermal correction to Energy 0.510414 Eh
Thermal correction to Enthalpy 0.511358 Eh
Thermal correction to Gibbs Free Energy 0.412720 Eh
Sum of electronic and zero-point Energies -1370.872192 Eh
Sum of electronic and thermal Energies -1370.841018 Eh
Sum of electronic and thermal Enthalpies -1370.840074 Eh
Sum of electronic and thermal Free Energies -1370.938713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6042 4.8546 0.7036 13.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
6.9559 -148.5480 -139.4032 1.4414 8.9211 8.3109

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