GENERAL INFO

Title: TSA2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67181
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: -1113.12545858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9980 -6.0774 -0.4725 6.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6716 -92.4507 -135.9215 27.6516 -2.9567 3.1790

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Energies

Energy Value Units
SCF Done: -1113.12545858 Eh
Zero-point correction 0.335043 Eh
Thermal correction to Energy 0.358948 Eh
Thermal correction to Enthalpy 0.359892 Eh
Thermal correction to Gibbs Free Energy 0.277159 Eh
Sum of electronic and zero-point Energies -1112.790415 Eh
Sum of electronic and thermal Energies -1112.766511 Eh
Sum of electronic and thermal Enthalpies -1112.765567 Eh
Sum of electronic and thermal Free Energies -1112.848300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9980 -6.0774 -0.4725 6.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6717 -92.4507 -135.9215 27.6515 -2.9567 3.1790

JOB |

Energies

Energy Value Units
SCF Done: -1113.12555076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5058 -5.3853 -0.3321 5.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2968 -89.7928 -136.1256 29.7774 -2.6028 3.7035

JOB |

Energies

Energy Value Units
SCF Done: -1113.12555076 Eh
Zero-point correction 0.334979 Eh
Thermal correction to Energy 0.358815 Eh
Thermal correction to Enthalpy 0.359759 Eh
Thermal correction to Gibbs Free Energy 0.277961 Eh
Sum of electronic and zero-point Energies -1112.790572 Eh
Sum of electronic and thermal Energies -1112.766736 Eh
Sum of electronic and thermal Enthalpies -1112.765792 Eh
Sum of electronic and thermal Free Energies -1112.847590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5058 -5.3853 -0.3321 5.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2968 -89.7928 -136.1255 29.7774 -2.6028 3.7036

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