GENERAL INFO

Title: /0L I9_0L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93479
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C6H7O4Rh
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: -644.417860607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6530 1.3523 -1.4374 2.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2026 -84.3270 -80.8395 -1.9849 6.7795 5.0353

JOB |

Energies

Energy Value Units
SCF Done: -644.417860607 Eh
Zero-point correction 0.117210 Eh
Thermal correction to Energy 0.132358 Eh
Thermal correction to Enthalpy 0.133302 Eh
Thermal correction to Gibbs Free Energy 0.069692 Eh
Sum of electronic and zero-point Energies -644.300650 Eh
Sum of electronic and thermal Energies -644.285503 Eh
Sum of electronic and thermal Enthalpies -644.284559 Eh
Sum of electronic and thermal Free Energies -644.348169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6530 1.3523 -1.4374 2.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2026 -84.3270 -80.8395 -1.9849 6.7795 5.0353

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