GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch3 ch3sch3-f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33015
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6FS
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: -578.084881540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.7405 0.4764 0.0129 16.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8751 -35.2425 -36.6775 -9.6062 0.0224 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -578.084881540 Eh
Zero-point correction 0.076172 Eh
Thermal correction to Energy 0.083467 Eh
Thermal correction to Enthalpy 0.084412 Eh
Thermal correction to Gibbs Free Energy 0.043010 Eh
Sum of electronic and zero-point Energies -578.008710 Eh
Sum of electronic and thermal Energies -578.001414 Eh
Sum of electronic and thermal Enthalpies -578.000470 Eh
Sum of electronic and thermal Free Energies -578.041871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.7405 0.4764 0.0129 16.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8751 -35.2425 -36.6775 -9.6062 0.0224 -0.0014

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