GENERAL INFO

Title: ch3coo_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35167
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -228.688476997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5933 -0.1477 0.0168 1.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1587 -28.5973 -26.4222 -3.9664 2.5604 1.2321

JOB |

Energies

Energy Value Units
SCF Done: -228.688476997 Eh
Zero-point correction 0.048156 Eh
Thermal correction to Energy 0.051693 Eh
Thermal correction to Enthalpy 0.052637 Eh
Thermal correction to Gibbs Free Energy 0.022290 Eh
Sum of electronic and zero-point Energies -228.640321 Eh
Sum of electronic and thermal Energies -228.636784 Eh
Sum of electronic and thermal Enthalpies -228.635840 Eh
Sum of electronic and thermal Free Energies -228.666187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5933 -0.1477 0.0168 1.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1587 -28.5973 -26.4222 -3.9664 2.5604 1.2321

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