GENERAL INFO

Title: /Reactants RhRfCO(AsPh3)2_complex_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342860
Program: Gaussian 09 EM64L-G09RevA.02
Author: Peñas-Defrutos, Marconi N.
Formula: C43H30As2Cl2F3ORh
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -7527.59469591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7619 0.0290 3.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.1389 -355.9183 -318.5783 0.0002 0.0003 1.5286

JOB |

Energies

Energy Value Units
SCF Done: -7527.59469591 Eh
Zero-point correction 0.612771 Eh
Thermal correction to Energy 0.661464 Eh
Thermal correction to Enthalpy 0.662408 Eh
Thermal correction to Gibbs Free Energy 0.522893 Eh
Sum of electronic and zero-point Energies -7526.981925 Eh
Sum of electronic and thermal Energies -7526.933232 Eh
Sum of electronic and thermal Enthalpies -7526.932288 Eh
Sum of electronic and thermal Free Energies -7527.071803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7619 0.0290 3.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.1389 -355.9183 -318.5783 0.0002 0.0002 1.5286

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