GENERAL INFO

Title: 9ba-TS1c-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C24H37AuO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1564.25220949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5893 2.1414 2.2810 8.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6242 -164.7371 -92.9678 0.7178 20.2158 -29.7002

JOB |

Energies

Energy Value Units
SCF Done: -1564.25220949 Eh
Zero-point correction 0.558898 Eh
Thermal correction to Energy 0.593461 Eh
Thermal correction to Enthalpy 0.594405 Eh
Thermal correction to Gibbs Free Energy 0.488613 Eh
Sum of electronic and zero-point Energies -1563.693312 Eh
Sum of electronic and thermal Energies -1563.658749 Eh
Sum of electronic and thermal Enthalpies -1563.657804 Eh
Sum of electronic and thermal Free Energies -1563.763596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5893 2.1414 2.2810 8.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6242 -164.7371 -92.9679 0.7178 20.2158 -29.7002

JOB |

Energies

Energy Value Units
SCF Done: -1564.25179227 Eh
Zero-point correction 0.558858 Eh
Thermal correction to Energy 0.593443 Eh
Thermal correction to Enthalpy 0.594388 Eh
Thermal correction to Gibbs Free Energy 0.489915 Eh
Sum of electronic and zero-point Energies -1563.692934 Eh
Sum of electronic and thermal Energies -1563.658349 Eh
Sum of electronic and thermal Enthalpies -1563.657405 Eh
Sum of electronic and thermal Free Energies -1563.761877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7773 -0.5013 1.3048 13.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3971 -164.6944 -109.4870 -15.8229 29.9872 -25.5587

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