GENERAL INFO

Title: TSD6cisoid
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67138
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: -1371.35281440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1550 -6.3663 -0.2345 11.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
1.9441 -139.4525 -152.0539 23.7005 6.1627 8.0989

JOB |

Energies

Energy Value Units
SCF Done: -1371.35259190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0867 -6.3019 -0.1157 11.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
7.3105 -139.9814 -152.2550 23.9067 5.5920 7.9499

JOB |

Energies

Energy Value Units
SCF Done: -1371.35259190 Eh
Zero-point correction 0.479505 Eh
Thermal correction to Energy 0.510392 Eh
Thermal correction to Enthalpy 0.511336 Eh
Thermal correction to Gibbs Free Energy 0.413577 Eh
Sum of electronic and zero-point Energies -1370.873086 Eh
Sum of electronic and thermal Energies -1370.842200 Eh
Sum of electronic and thermal Enthalpies -1370.841256 Eh
Sum of electronic and thermal Free Energies -1370.939015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0867 -6.3018 -0.1157 11.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
7.3105 -139.9813 -152.2550 23.9067 5.5920 7.9499

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