GENERAL INFO

Title: ch3cooch3-c6h5-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35194
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H11O2
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: -500.209229006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7954 -1.8681 -0.8459 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5537 -72.8598 -77.1949 5.2372 5.8815 -5.0179

JOB |

Energies

Energy Value Units
SCF Done: -500.209229006 Eh
Zero-point correction 0.174105 Eh
Thermal correction to Energy 0.186183 Eh
Thermal correction to Enthalpy 0.187127 Eh
Thermal correction to Gibbs Free Energy 0.132739 Eh
Sum of electronic and zero-point Energies -500.035124 Eh
Sum of electronic and thermal Energies -500.023046 Eh
Sum of electronic and thermal Enthalpies -500.022102 Eh
Sum of electronic and thermal Free Energies -500.076490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7954 -1.8681 -0.8459 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5537 -72.8598 -77.1949 5.2372 5.8815 -5.0179

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