GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3i ch3i-oTs_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32867
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10IO3S
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: -946.428103647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9459 10.5770 -1.7839 16.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8555 -114.6447 -106.5954 22.6609 -5.9882 1.2720

JOB |

Energies

Energy Value Units
SCF Done: -946.428103647 Eh
Zero-point correction 0.167761 Eh
Thermal correction to Energy 0.182897 Eh
Thermal correction to Enthalpy 0.183841 Eh
Thermal correction to Gibbs Free Energy 0.120029 Eh
Sum of electronic and zero-point Energies -946.260343 Eh
Sum of electronic and thermal Energies -946.245207 Eh
Sum of electronic and thermal Enthalpies -946.244263 Eh
Sum of electronic and thermal Free Energies -946.308074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9459 10.5770 -1.7839 16.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8555 -114.6447 -106.5954 22.6609 -5.9882 1.2720

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