GENERAL INFO

Title: /Water/adducts_water/add_ch3c6h5 ch3c6h5-och2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32598
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: -426.237560545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0033 0.5448 0.0030 12.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1901 -63.5689 -68.7320 -1.4575 -0.2861 -4.5661

JOB |

Energies

Energy Value Units
SCF Done: -426.237560545 Eh
Zero-point correction 0.194886 Eh
Thermal correction to Energy 0.207074 Eh
Thermal correction to Enthalpy 0.208018 Eh
Thermal correction to Gibbs Free Energy 0.151029 Eh
Sum of electronic and zero-point Energies -426.042675 Eh
Sum of electronic and thermal Energies -426.030487 Eh
Sum of electronic and thermal Enthalpies -426.029542 Eh
Sum of electronic and thermal Free Energies -426.086532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0033 0.5448 0.0030 12.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1901 -63.5689 -68.7320 -1.4575 -0.2861 -4.5661

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