GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S7 S7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23556
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C7H8O2Rh
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: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -531.251341161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0935 -0.0044 -0.1593 5.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9819 -64.9456 -58.0441 0.0201 -2.2796 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -531.251341161 Eh
Zero-point correction 0.137831 Eh
Thermal correction to Energy 0.147674 Eh
Thermal correction to Enthalpy 0.148618 Eh
Thermal correction to Gibbs Free Energy 0.101261 Eh
Sum of electronic and zero-point Energies -531.113510 Eh
Sum of electronic and thermal Energies -531.103667 Eh
Sum of electronic and thermal Enthalpies -531.102723 Eh
Sum of electronic and thermal Free Energies -531.150080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0935 -0.0044 -0.1593 5.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9819 -64.9456 -58.0441 0.0201 -2.2796 0.0048

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