GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3br ch3br-nhcho_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32858
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5BrNO
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: -222.557168731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4137 3.2179 1.3619 13.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1412 -47.6391 -45.2105 -14.6765 -4.8166 0.9042

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Energies

Energy Value Units
SCF Done: -222.557168731 Eh
Zero-point correction 0.069859 Eh
Thermal correction to Energy 0.076572 Eh
Thermal correction to Enthalpy 0.077516 Eh
Thermal correction to Gibbs Free Energy 0.034393 Eh
Sum of electronic and zero-point Energies -222.487310 Eh
Sum of electronic and thermal Energies -222.480597 Eh
Sum of electronic and thermal Enthalpies -222.479653 Eh
Sum of electronic and thermal Free Energies -222.522776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4137 3.2179 1.3619 13.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1412 -47.6391 -45.2105 -14.6765 -4.8166 0.9042

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