GENERAL INFO

Title: ch3cooh-c6h5-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35219
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H9O2
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: -460.875348221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3838 1.5398 -1.0733 3.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2499 -64.3697 -72.3416 4.5503 -6.6614 4.5823

JOB |

Energies

Energy Value Units
SCF Done: -460.875348221 Eh
Zero-point correction 0.146244 Eh
Thermal correction to Energy 0.156796 Eh
Thermal correction to Enthalpy 0.157741 Eh
Thermal correction to Gibbs Free Energy 0.107057 Eh
Sum of electronic and zero-point Energies -460.729104 Eh
Sum of electronic and thermal Energies -460.718552 Eh
Sum of electronic and thermal Enthalpies -460.717608 Eh
Sum of electronic and thermal Free Energies -460.768291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3838 1.5398 -1.0733 3.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2499 -64.3697 -72.3416 4.5503 -6.6614 4.5823

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