GENERAL INFO

Title: TSB7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67164
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C24H35AuO2P
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: -1563.10225823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2027 4.5464 1.4961 12.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9878 -152.6952 -179.3083 -8.3970 -3.0401 0.8904

JOB |

Energies

Energy Value Units
SCF Done: -1563.10227348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2015 4.6212 1.4062 12.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9935 -152.6413 -179.3242 -8.1675 -3.3735 0.9873

JOB |

Energies

Energy Value Units
SCF Done: -1563.10227348 Eh
Zero-point correction 0.532105 Eh
Thermal correction to Energy 0.566451 Eh
Thermal correction to Enthalpy 0.567395 Eh
Thermal correction to Gibbs Free Energy 0.463400 Eh
Sum of electronic and zero-point Energies -1562.570169 Eh
Sum of electronic and thermal Energies -1562.535823 Eh
Sum of electronic and thermal Enthalpies -1562.534878 Eh
Sum of electronic and thermal Free Energies -1562.638874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2015 4.6212 1.4062 12.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9935 -152.6412 -179.3241 -8.1675 -3.3735 0.9872

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