GENERAL INFO

Title: /Water/adducts_water/add_ch3oh ch3oh-c6h5_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32657
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H9O
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: -347.520964419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2967 -5.5404 -1.8183 7.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2364 -60.8155 -60.7771 6.2146 13.4425 -3.7759

JOB |

Energies

Energy Value Units
SCF Done: -347.520964419 Eh
Zero-point correction 0.138277 Eh
Thermal correction to Energy 0.148125 Eh
Thermal correction to Enthalpy 0.149069 Eh
Thermal correction to Gibbs Free Energy 0.099324 Eh
Sum of electronic and zero-point Energies -347.382688 Eh
Sum of electronic and thermal Energies -347.372839 Eh
Sum of electronic and thermal Enthalpies -347.371895 Eh
Sum of electronic and thermal Free Energies -347.421641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2967 -5.5404 -1.8183 7.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2364 -60.8155 -60.7771 6.2146 13.4425 -3.7759

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