GENERAL INFO

Title: TSA3b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67180
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H22BrAuP
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - 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: -1113.11509329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1641 1.9391 0.3807 4.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4579 -75.2163 -141.1278 32.4077 -1.4613 -1.1313

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Energies

Energy Value Units
SCF Done: -1113.11509329 Eh
Zero-point correction 0.334788 Eh
Thermal correction to Energy 0.358454 Eh
Thermal correction to Enthalpy 0.359398 Eh
Thermal correction to Gibbs Free Energy 0.278638 Eh
Sum of electronic and zero-point Energies -1112.780305 Eh
Sum of electronic and thermal Energies -1112.756639 Eh
Sum of electronic and thermal Enthalpies -1112.755695 Eh
Sum of electronic and thermal Free Energies -1112.836456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1641 1.9391 0.3807 4.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4579 -75.2163 -141.1278 32.4077 -1.4613 -1.1313

JOB |

Energies

Energy Value Units
SCF Done: -1113.11387331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6293 -0.2706 0.5217 5.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4018 -82.6336 -141.5153 28.9687 -1.1407 -0.4952

JOB |

Energies

Energy Value Units
SCF Done: -1113.11387331 Eh
Zero-point correction 0.334926 Eh
Thermal correction to Energy 0.358632 Eh
Thermal correction to Enthalpy 0.359576 Eh
Thermal correction to Gibbs Free Energy 0.278675 Eh
Sum of electronic and zero-point Energies -1112.778948 Eh
Sum of electronic and thermal Energies -1112.755241 Eh
Sum of electronic and thermal Enthalpies -1112.754297 Eh
Sum of electronic and thermal Free Energies -1112.835199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6292 -0.2706 0.5217 5.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4018 -82.6338 -141.5153 28.9687 -1.1407 -0.4952

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