GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och3 ch3och3-br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32929
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6BrO
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: -168.419471365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0203 1.3521 0.0000 9.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8672 -42.5414 -41.7252 -7.1488 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -168.419471365 Eh
Zero-point correction 0.079839 Eh
Thermal correction to Energy 0.086702 Eh
Thermal correction to Enthalpy 0.087646 Eh
Thermal correction to Gibbs Free Energy 0.045411 Eh
Sum of electronic and zero-point Energies -168.339632 Eh
Sum of electronic and thermal Energies -168.332770 Eh
Sum of electronic and thermal Enthalpies -168.331826 Eh
Sum of electronic and thermal Free Energies -168.374060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0203 1.3521 0.0000 9.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8672 -42.5414 -41.7252 -7.1488 -0.0000 0.0000

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