GENERAL INFO

Title: TSA3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67179
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22BrAuP
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: -1113.11692060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7889 -1.1270 28.4646 28.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5727 -114.0967 39.4256 -12.9454 -32.5398 -0.8686

JOB |

Energies

Energy Value Units
SCF Done: -1113.11692060 Eh
Zero-point correction 0.335341 Eh
Thermal correction to Energy 0.359030 Eh
Thermal correction to Enthalpy 0.359974 Eh
Thermal correction to Gibbs Free Energy 0.279441 Eh
Sum of electronic and zero-point Energies -1112.781579 Eh
Sum of electronic and thermal Energies -1112.757890 Eh
Sum of electronic and thermal Enthalpies -1112.756946 Eh
Sum of electronic and thermal Free Energies -1112.837480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7889 -1.1270 28.4646 28.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5727 -114.0967 39.4255 -12.9454 -32.5397 -0.8686

JOB |

Energies

Energy Value Units
SCF Done: -1113.11693862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8405 -1.1013 28.4815 28.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4391 -114.0920 39.4575 -12.9809 -32.6491 -0.7563

JOB |

Energies

Energy Value Units
SCF Done: -1113.11693862 Eh
Zero-point correction 0.335387 Eh
Thermal correction to Energy 0.359035 Eh
Thermal correction to Enthalpy 0.359979 Eh
Thermal correction to Gibbs Free Energy 0.279690 Eh
Sum of electronic and zero-point Energies -1112.781552 Eh
Sum of electronic and thermal Energies -1112.757904 Eh
Sum of electronic and thermal Enthalpies -1112.756960 Eh
Sum of electronic and thermal Free Energies -1112.837249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8405 -1.1013 28.4815 28.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4391 -114.0920 39.4575 -12.9809 -32.6490 -0.7563

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