GENERAL INFO

Title: ch3coo_6311+Gd_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35162
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -228.714695141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0575 0.6980 0.0121 2.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9458 -26.2035 -25.7633 -5.0852 2.4159 1.1321

JOB |

Energies

Energy Value Units
SCF Done: -228.714695141 Eh
Zero-point correction 0.048202 Eh
Thermal correction to Energy 0.052618 Eh
Thermal correction to Enthalpy 0.053562 Eh
Thermal correction to Gibbs Free Energy 0.020343 Eh
Sum of electronic and zero-point Energies -228.666493 Eh
Sum of electronic and thermal Energies -228.662077 Eh
Sum of electronic and thermal Enthalpies -228.661133 Eh
Sum of electronic and thermal Free Energies -228.694353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0575 0.6980 0.0121 2.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9458 -26.2035 -25.7633 -5.0852 2.4159 1.1321

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