GENERAL INFO

Title: m_Br
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319740
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C13H16BrNO2
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -3283.33485542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2681 1.4853 -4.6613 5.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6637 -111.9683 -110.1408 -0.4284 14.4049 2.2260

JOB |

Energies

Energy Value Units
SCF Done: -3283.33485542 Eh
Zero-point correction 0.269502 Eh
Thermal correction to Energy 0.286167 Eh
Thermal correction to Enthalpy 0.287112 Eh
Thermal correction to Gibbs Free Energy 0.222535 Eh
Sum of electronic and zero-point Energies -3283.065353 Eh
Sum of electronic and thermal Energies -3283.048688 Eh
Sum of electronic and thermal Enthalpies -3283.047744 Eh
Sum of electronic and thermal Free Energies -3283.112321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2681 1.4853 -4.6613 5.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6637 -111.9683 -110.1408 -0.4284 14.4049 2.2260

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