GENERAL INFO

Title: /0L TS4_0L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93484
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C6H7O4Rh
Calculation type: Geometry optimization TS
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: -644.380866422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -2.8332 1.8354 3.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3766 -83.0702 -81.9732 -5.2619 2.1944 2.3017

JOB |

Energies

Energy Value Units
SCF Done: -644.380866422 Eh
Zero-point correction 0.114936 Eh
Thermal correction to Energy 0.128706 Eh
Thermal correction to Enthalpy 0.129650 Eh
Thermal correction to Gibbs Free Energy 0.072633 Eh
Sum of electronic and zero-point Energies -644.265931 Eh
Sum of electronic and thermal Energies -644.252161 Eh
Sum of electronic and thermal Enthalpies -644.251217 Eh
Sum of electronic and thermal Free Energies -644.308233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -2.8332 1.8354 3.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3766 -83.0702 -81.9732 -5.2619 2.1944 2.3017

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