GENERAL INFO

Title: /Reactants AuClAsPh3_complex_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342861
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C18H15AsClAu
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3523.88608685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2643 -0.0021 0.0765 11.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8967 -139.8718 -141.3223 -0.0757 0.5078 -0.2458

JOB |

Energies

Energy Value Units
SCF Done: -3523.88608685 Eh
Zero-point correction 0.279837 Eh
Thermal correction to Energy 0.299928 Eh
Thermal correction to Enthalpy 0.300872 Eh
Thermal correction to Gibbs Free Energy 0.226183 Eh
Sum of electronic and zero-point Energies -3523.606250 Eh
Sum of electronic and thermal Energies -3523.586159 Eh
Sum of electronic and thermal Enthalpies -3523.585215 Eh
Sum of electronic and thermal Free Energies -3523.659904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2643 -0.0021 0.0765 11.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8967 -139.8718 -141.3223 -0.0757 0.5078 -0.2458

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