GENERAL INFO

Title: /Water/adducts_water/add_ch3c6h5 ch3c6h5-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32596
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: -347.607489959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1202 1.0087 -0.0959 11.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7420 -49.9297 -54.3592 -3.8911 -0.0719 -4.1123

JOB |

Energies

Energy Value Units
SCF Done: -347.607489959 Eh
Zero-point correction 0.137220 Eh
Thermal correction to Energy 0.147160 Eh
Thermal correction to Enthalpy 0.148105 Eh
Thermal correction to Gibbs Free Energy 0.097740 Eh
Sum of electronic and zero-point Energies -347.470269 Eh
Sum of electronic and thermal Energies -347.460330 Eh
Sum of electronic and thermal Enthalpies -347.459385 Eh
Sum of electronic and thermal Free Energies -347.509750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1202 1.0087 -0.0959 11.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7420 -49.9297 -54.3592 -3.8911 -0.0719 -4.1123

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