GENERAL INFO

Title: /Water/TS_water ch3c6h5-oh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33414
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H9O
Calculation type: Geometry optimization TS
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

Full point group
Full point group C1 NOp 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: -347.483310628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5715 2.0442 0.9218 8.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5657 -49.6365 -57.5354 10.3984 1.6730 0.9239

JOB |

Energies

Energy Value Units
SCF Done: -347.483310628 Eh
Zero-point correction 0.135583 Eh
Thermal correction to Energy 0.144503 Eh
Thermal correction to Enthalpy 0.145448 Eh
Thermal correction to Gibbs Free Energy 0.100131 Eh
Sum of electronic and zero-point Energies -347.347728 Eh
Sum of electronic and thermal Energies -347.338807 Eh
Sum of electronic and thermal Enthalpies -347.337863 Eh
Sum of electronic and thermal Free Energies -347.383180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5715 2.0442 0.9218 8.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5657 -49.6365 -57.5354 10.3984 1.6730 0.9239

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