GENERAL INFO

Title: /Water/adducts_water/add_ch3br ch3br-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32703
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3BrN
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -146.090275200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8766 -0.1308 -0.0507 15.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4599 -42.1791 -37.7829 0.0879 -0.1069 -0.0402

JOB |

Energies

Energy Value Units
SCF Done: -146.090275200 Eh
Zero-point correction 0.042619 Eh
Thermal correction to Energy 0.049800 Eh
Thermal correction to Enthalpy 0.050744 Eh
Thermal correction to Gibbs Free Energy 0.007741 Eh
Sum of electronic and zero-point Energies -146.047656 Eh
Sum of electronic and thermal Energies -146.040475 Eh
Sum of electronic and thermal Enthalpies -146.039531 Eh
Sum of electronic and thermal Free Energies -146.082534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8766 -0.1308 -0.0507 15.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4599 -42.1791 -37.7829 0.0879 -0.1069 -0.0402

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