GENERAL INFO

Title: TSA6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67178
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H30BrAuO2P
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] (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: -1344.61723048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7413 6.4372 5.9695 15.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4911 -63.5636 -153.2024 79.1847 26.1094 26.3293

JOB |

Energies

Energy Value Units
SCF Done: -1344.61723048 Eh
Zero-point correction 0.440802 Eh
Thermal correction to Energy 0.471890 Eh
Thermal correction to Enthalpy 0.472834 Eh
Thermal correction to Gibbs Free Energy 0.374357 Eh
Sum of electronic and zero-point Energies -1344.176428 Eh
Sum of electronic and thermal Energies -1344.145341 Eh
Sum of electronic and thermal Enthalpies -1344.144396 Eh
Sum of electronic and thermal Free Energies -1344.242873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7413 6.4372 5.9695 15.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4911 -63.5636 -153.2024 79.1847 26.1094 26.3293

JOB |

Energies

Energy Value Units
SCF Done: -1344.61713722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1905 6.5447 5.8582 15.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9348 -62.6402 -153.2314 77.9898 25.0664 26.2405

JOB |

Energies

Energy Value Units
SCF Done: -1344.61713722 Eh
Zero-point correction 0.441076 Eh
Thermal correction to Energy 0.472092 Eh
Thermal correction to Enthalpy 0.473037 Eh
Thermal correction to Gibbs Free Energy 0.374899 Eh
Sum of electronic and zero-point Energies -1344.176061 Eh
Sum of electronic and thermal Energies -1344.145045 Eh
Sum of electronic and thermal Enthalpies -1344.144101 Eh
Sum of electronic and thermal Free Energies -1344.242238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1905 6.5447 5.8582 15.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9349 -62.6403 -153.2314 77.9898 25.0664 26.2406

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