GENERAL INFO

Title: TSB6cisoid
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67167
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: -1563.10236103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5090 -3.5179 2.3420 12.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.8971 -161.5850 -181.3232 14.5398 4.1665 1.4787

JOB |

Energies

Energy Value Units
SCF Done: -1563.10236108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4965 -3.5219 2.3427 12.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9760 -161.5765 -181.3237 14.5419 4.1692 1.4762

JOB |

Energies

Energy Value Units
SCF Done: -1563.10236108 Eh
Zero-point correction 0.532511 Eh
Thermal correction to Energy 0.566601 Eh
Thermal correction to Enthalpy 0.567545 Eh
Thermal correction to Gibbs Free Energy 0.462438 Eh
Sum of electronic and zero-point Energies -1562.569850 Eh
Sum of electronic and thermal Energies -1562.535760 Eh
Sum of electronic and thermal Enthalpies -1562.534816 Eh
Sum of electronic and thermal Free Energies -1562.639923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4965 -3.5219 2.3428 12.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9760 -161.5764 -181.3237 14.5418 4.1692 1.4762

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