GENERAL INFO

Title: TSB6transoid
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67166
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: -1563.10349764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3000 -3.2657 -0.8187 11.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9989 -165.4502 -177.2609 -0.1715 17.0990 -0.1948

JOB |

Energies

Energy Value Units
SCF Done: -1563.10345501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7115 -3.4055 -0.8699 12.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1218 -165.9765 -177.0830 0.6745 17.1296 -0.3468

JOB |

Energies

Energy Value Units
SCF Done: -1563.10345501 Eh
Zero-point correction 0.532704 Eh
Thermal correction to Energy 0.566719 Eh
Thermal correction to Enthalpy 0.567663 Eh
Thermal correction to Gibbs Free Energy 0.463130 Eh
Sum of electronic and zero-point Energies -1562.570752 Eh
Sum of electronic and thermal Energies -1562.536736 Eh
Sum of electronic and thermal Enthalpies -1562.535792 Eh
Sum of electronic and thermal Free Energies -1562.640325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7115 -3.4055 -0.8699 12.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1218 -165.9766 -177.0830 0.6745 17.1296 -0.3468

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