GENERAL INFO

Title: /0L I7_0L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93476
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C7H5O5Rh
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: -756.561500122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7538 -2.4937 0.0410 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6662 -94.5402 -90.1351 5.8658 0.2720 0.2547

JOB |

Energies

Energy Value Units
SCF Done: -756.561500122 Eh
Zero-point correction 0.107306 Eh
Thermal correction to Energy 0.123556 Eh
Thermal correction to Enthalpy 0.124500 Eh
Thermal correction to Gibbs Free Energy 0.060837 Eh
Sum of electronic and zero-point Energies -756.454194 Eh
Sum of electronic and thermal Energies -756.437944 Eh
Sum of electronic and thermal Enthalpies -756.437000 Eh
Sum of electronic and thermal Free Energies -756.500663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7538 -2.4937 0.0410 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6662 -94.5402 -90.1351 5.8658 0.2720 0.2547

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