GENERAL INFO

Title: dichloride
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320737
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C10H15Cl2Rh
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1421.06327820 Eh
Zero-point correction 0.228263 Eh
Thermal correction to Energy 0.245125 Eh
Thermal correction to Enthalpy 0.246069 Eh
Thermal correction to Gibbs Free Energy 0.183832 Eh
Sum of electronic and zero-point Energies -1420.835015 Eh
Sum of electronic and thermal Energies -1420.818154 Eh
Sum of electronic and thermal Enthalpies -1420.817209 Eh
Sum of electronic and thermal Free Energies -1420.879446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5114 12.6160 0.1357 12.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7853 -121.0177 -93.0109 -0.4583 -0.0161 -0.3241

JOB |

Energies

Energy Value Units
SCF Done: -1421.06327820 Eh
Zero-point correction 0.228263 Eh
Thermal correction to Energy 0.245125 Eh
Thermal correction to Enthalpy 0.246069 Eh
Thermal correction to Gibbs Free Energy 0.183832 Eh
Sum of electronic and zero-point Energies -1420.835015 Eh
Sum of electronic and thermal Energies -1420.818154 Eh
Sum of electronic and thermal Enthalpies -1420.817209 Eh
Sum of electronic and thermal Free Energies -1420.879446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5114 12.6160 0.1357 12.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7853 -121.0177 -93.0109 -0.4583 -0.0161 -0.3241

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