GENERAL INFO

Title: /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-c6h5_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32623
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H13O
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: -426.161336185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2596 -2.8924 -6.2641 9.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8184 -71.2334 -75.5424 11.5945 2.7452 -3.7823

JOB |

Energies

Energy Value Units
SCF Done: -426.161336185 Eh
Zero-point correction 0.195075 Eh
Thermal correction to Energy 0.207228 Eh
Thermal correction to Enthalpy 0.208172 Eh
Thermal correction to Gibbs Free Energy 0.151523 Eh
Sum of electronic and zero-point Energies -425.966261 Eh
Sum of electronic and thermal Energies -425.954108 Eh
Sum of electronic and thermal Enthalpies -425.953164 Eh
Sum of electronic and thermal Free Energies -426.009813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2596 -2.8924 -6.2641 9.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8184 -71.2334 -75.5424 11.5945 2.7452 -3.7823

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