GENERAL INFO

Title: /Reactants AuRfAsPh3_complex_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342858
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C24H15AsCl2F3Au
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: -4512.02057291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6209 -0.0240 0.0225 11.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7821 -209.7928 -200.0331 0.1272 0.1458 0.1490

JOB |

Energies

Energy Value Units
SCF Done: -4512.02057291 Eh
Zero-point correction 0.326057 Eh
Thermal correction to Energy 0.355029 Eh
Thermal correction to Enthalpy 0.355973 Eh
Thermal correction to Gibbs Free Energy 0.259011 Eh
Sum of electronic and zero-point Energies -4511.694516 Eh
Sum of electronic and thermal Energies -4511.665544 Eh
Sum of electronic and thermal Enthalpies -4511.664600 Eh
Sum of electronic and thermal Free Energies -4511.761561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6209 -0.0240 0.0225 11.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7821 -209.7929 -200.0332 0.1272 0.1458 0.1490

Report data Creative Commons License
This HTML file Creative Commons License