GENERAL INFO

Title: /Reactants RhClCO(AsPh3)2_complex_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342859
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C37H30As2ClORh
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: -6539.45299943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 2.0755 -0.1317 2.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.5172 -282.5373 -258.7559 -0.0378 0.9154 -2.8737

JOB |

Energies

Energy Value Units
SCF Done: -6539.45299943 Eh
Zero-point correction 0.566932 Eh
Thermal correction to Energy 0.606765 Eh
Thermal correction to Enthalpy 0.607709 Eh
Thermal correction to Gibbs Free Energy 0.486794 Eh
Sum of electronic and zero-point Energies -6538.886067 Eh
Sum of electronic and thermal Energies -6538.846235 Eh
Sum of electronic and thermal Enthalpies -6538.845290 Eh
Sum of electronic and thermal Free Energies -6538.966206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 2.0756 -0.1317 2.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.5172 -282.5372 -258.7559 -0.0378 0.9153 -2.8737

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