GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-sh_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33092
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H9S
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: -670.591320151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.7154 -0.0717 0.3786 21.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7987 -59.5214 -68.4160 -0.0652 2.6339 0.0125

JOB |

Energies

Energy Value Units
SCF Done: -670.591320151 Eh
Zero-point correction 0.133696 Eh
Thermal correction to Energy 0.143253 Eh
Thermal correction to Enthalpy 0.144197 Eh
Thermal correction to Gibbs Free Energy 0.094895 Eh
Sum of electronic and zero-point Energies -670.457624 Eh
Sum of electronic and thermal Energies -670.448068 Eh
Sum of electronic and thermal Enthalpies -670.447123 Eh
Sum of electronic and thermal Free Energies -670.496425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.7154 -0.0717 0.3786 21.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7987 -59.5214 -68.4160 -0.0652 2.6339 0.0125

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