GENERAL INFO

Title: TSA7-8ipr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67175
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C22H38BrAuO2P
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: -1501.89895187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7409 4.9875 -3.6300 6.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6541 -63.2099 -180.5916 -2.8916 -6.7252 -28.0012

JOB |

Energies

Energy Value Units
SCF Done: -1501.89895187 Eh
Zero-point correction 0.554847 Eh
Thermal correction to Energy 0.590580 Eh
Thermal correction to Enthalpy 0.591524 Eh
Thermal correction to Gibbs Free Energy 0.483962 Eh
Sum of electronic and zero-point Energies -1501.344105 Eh
Sum of electronic and thermal Energies -1501.308372 Eh
Sum of electronic and thermal Enthalpies -1501.307427 Eh
Sum of electronic and thermal Free Energies -1501.414990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7409 4.9875 -3.6300 6.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6541 -63.2098 -180.5916 -2.8917 -6.7252 -28.0012

JOB |

Energies

Energy Value Units
SCF Done: -1501.89893908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7350 5.1708 -3.6755 6.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8137 -62.3597 -180.3732 -3.0122 -6.7906 -28.3739

JOB |

Energies

Energy Value Units
SCF Done: -1501.89893908 Eh
Zero-point correction 0.554859 Eh
Thermal correction to Energy 0.590586 Eh
Thermal correction to Enthalpy 0.591530 Eh
Thermal correction to Gibbs Free Energy 0.484111 Eh
Sum of electronic and zero-point Energies -1501.344080 Eh
Sum of electronic and thermal Energies -1501.308353 Eh
Sum of electronic and thermal Enthalpies -1501.307409 Eh
Sum of electronic and thermal Free Energies -1501.414828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7350 5.1708 -3.6755 6.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8138 -62.3597 -180.3732 -3.0121 -6.7906 -28.3739

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