GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-c6h5_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33169
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: -749.148186052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9050 6.0835 5.3472 13.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7346 -82.0968 -77.9689 13.6928 3.0119 -7.3554

JOB |

Energies

Energy Value Units
SCF Done: -749.148186052 Eh
Zero-point correction 0.191379 Eh
Thermal correction to Energy 0.202979 Eh
Thermal correction to Enthalpy 0.203923 Eh
Thermal correction to Gibbs Free Energy 0.151373 Eh
Sum of electronic and zero-point Energies -748.956807 Eh
Sum of electronic and thermal Energies -748.945207 Eh
Sum of electronic and thermal Enthalpies -748.944263 Eh
Sum of electronic and thermal Free Energies -748.996813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9050 6.0835 5.3472 13.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7346 -82.0968 -77.9689 13.6928 3.0119 -7.3554

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