GENERAL INFO

Title: /0L I5_0L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93478
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C6H5O4Rh
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -643.211282819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1177 -0.0091 -0.0187 0.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3093 -81.2532 -80.5293 0.0791 -1.6030 -0.0322

JOB |

Energies

Energy Value Units
SCF Done: -643.211282819 Eh
Zero-point correction 0.097675 Eh
Thermal correction to Energy 0.111837 Eh
Thermal correction to Enthalpy 0.112781 Eh
Thermal correction to Gibbs Free Energy 0.054825 Eh
Sum of electronic and zero-point Energies -643.113607 Eh
Sum of electronic and thermal Energies -643.099446 Eh
Sum of electronic and thermal Enthalpies -643.098502 Eh
Sum of electronic and thermal Free Energies -643.156458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1177 -0.0091 -0.0187 0.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3093 -81.2532 -80.5293 0.0791 -1.6030 -0.0322

Report data Creative Commons License
This HTML file Creative Commons License