GENERAL INFO

Title: /DCM/TS_DCM ch3c6h5-oh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33518
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -347.471746521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0225 1.0102 -1.0334 9.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4180 -49.4785 -57.5958 -4.2125 4.6317 -1.9278

JOB |

Energies

Energy Value Units
SCF Done: -347.471746521 Eh
Zero-point correction 0.135261 Eh
Thermal correction to Energy 0.144194 Eh
Thermal correction to Enthalpy 0.145138 Eh
Thermal correction to Gibbs Free Energy 0.100194 Eh
Sum of electronic and zero-point Energies -347.336485 Eh
Sum of electronic and thermal Energies -347.327552 Eh
Sum of electronic and thermal Enthalpies -347.326608 Eh
Sum of electronic and thermal Free Energies -347.371552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0225 1.0102 -1.0334 9.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4180 -49.4785 -57.5958 -4.2125 4.6317 -1.9278

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