GENERAL INFO

Title: E2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C12H23BrAuPSn
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: -965.200229591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9066 2.9112 -9.9191 10.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4725 -141.0845 -201.3961 0.7405 12.9272 26.8525

JOB |

Energies

Energy Value Units
SCF Done: -965.200229591 Eh
Zero-point correction 0.316576 Eh
Thermal correction to Energy 0.342338 Eh
Thermal correction to Enthalpy 0.343283 Eh
Thermal correction to Gibbs Free Energy 0.257490 Eh
Sum of electronic and zero-point Energies -964.883654 Eh
Sum of electronic and thermal Energies -964.857891 Eh
Sum of electronic and thermal Enthalpies -964.856947 Eh
Sum of electronic and thermal Free Energies -964.942739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9066 2.9112 -9.9190 10.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4725 -141.0846 -201.3961 0.7405 12.9272 26.8525

Report data Creative Commons License
This HTML file Creative Commons License