GENERAL INFO

Title: E4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C18H23BrAuP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1190.42053593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5899 -5.3089 -7.2108 9.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4335 -167.6254 -185.0387 0.0547 -6.7389 -20.6400

JOB |

Energies

Energy Value Units
SCF Done: -1190.42053593 Eh
Zero-point correction 0.359642 Eh
Thermal correction to Energy 0.384380 Eh
Thermal correction to Enthalpy 0.385324 Eh
Thermal correction to Gibbs Free Energy 0.301034 Eh
Sum of electronic and zero-point Energies -1190.060893 Eh
Sum of electronic and thermal Energies -1190.036156 Eh
Sum of electronic and thermal Enthalpies -1190.035212 Eh
Sum of electronic and thermal Free Energies -1190.119502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5900 -5.3089 -7.2108 9.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4336 -167.6254 -185.0388 0.0547 -6.7389 -20.6400

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