GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3br ch3br-oTs_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32849
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10BrO3S
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: -948.215526229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0299 12.8172 -1.3763 13.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4031 -120.8086 -102.8019 24.3073 -4.3700 2.3410

JOB |

Energies

Energy Value Units
SCF Done: -948.215526229 Eh
Zero-point correction 0.168073 Eh
Thermal correction to Energy 0.181481 Eh
Thermal correction to Enthalpy 0.182426 Eh
Thermal correction to Gibbs Free Energy 0.123930 Eh
Sum of electronic and zero-point Energies -948.047453 Eh
Sum of electronic and thermal Energies -948.034045 Eh
Sum of electronic and thermal Enthalpies -948.033101 Eh
Sum of electronic and thermal Free Energies -948.091596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0299 12.8172 -1.3763 13.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4031 -120.8086 -102.8019 24.3073 -4.3700 2.3410

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