GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-sch2ch3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33094
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H13S
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

Full point group
Full point group C1 NOp 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: -749.227949790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5873 -1.5487 0.8303 10.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8197 -74.4891 -81.6276 -5.5356 1.0246 1.6353

JOB |

Energies

Energy Value Units
SCF Done: -749.227949790 Eh
Zero-point correction 0.193457 Eh
Thermal correction to Energy 0.204929 Eh
Thermal correction to Enthalpy 0.205874 Eh
Thermal correction to Gibbs Free Energy 0.152071 Eh
Sum of electronic and zero-point Energies -749.034493 Eh
Sum of electronic and thermal Energies -749.023020 Eh
Sum of electronic and thermal Enthalpies -749.022076 Eh
Sum of electronic and thermal Free Energies -749.075879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5873 -1.5487 0.8303 10.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8197 -74.4891 -81.6276 -5.5356 1.0246 1.6353

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