GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3i ch3i-sch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32875
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6IS
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

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: -489.571015860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6618 2.4283 0.1545 11.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4126 -57.5546 -56.3502 -8.8555 -0.4890 -0.1165

JOB |

Energies

Energy Value Units
SCF Done: -489.571015860 Eh
Zero-point correction 0.073603 Eh
Thermal correction to Energy 0.081996 Eh
Thermal correction to Enthalpy 0.082941 Eh
Thermal correction to Gibbs Free Energy 0.035376 Eh
Sum of electronic and zero-point Energies -489.497413 Eh
Sum of electronic and thermal Energies -489.489019 Eh
Sum of electronic and thermal Enthalpies -489.488075 Eh
Sum of electronic and thermal Free Energies -489.535640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6618 2.4283 0.1545 11.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4126 -57.5546 -56.3502 -8.8555 -0.4890 -0.1165

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