GENERAL INFO

Title: 000285434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5BrClN
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -759.348007451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5195 2.9881 0.0001 3.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3585 -66.3546 -70.0731 -5.7205 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -759.347936657 Eh
Zero-point correction 0.094204 Eh
Thermal correction to Energy 0.102979 Eh
Thermal correction to Enthalpy 0.103923 Eh
Thermal correction to Gibbs Free Energy 0.058738 Eh
Sum of electronic and zero-point Energies -759.253732 Eh
Sum of electronic and thermal Energies -759.244958 Eh
Sum of electronic and thermal Enthalpies -759.244013 Eh
Sum of electronic and thermal Free Energies -759.289198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7348 2.9426 0.0001 3.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1411 -65.4574 -70.0731 -7.2517 -0.0001 0.0000

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