GENERAL INFO

Title: 000283003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrClO2
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: -931.682891338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3921 0.4231 -0.0129 2.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2623 -81.8734 -86.9175 13.6216 0.4988 0.4575

JOB |

Energies

Energy Value Units
SCF Done: -931.682863225 Eh
Zero-point correction 0.119570 Eh
Thermal correction to Energy 0.131384 Eh
Thermal correction to Enthalpy 0.132328 Eh
Thermal correction to Gibbs Free Energy 0.079763 Eh
Sum of electronic and zero-point Energies -931.563293 Eh
Sum of electronic and thermal Energies -931.551479 Eh
Sum of electronic and thermal Enthalpies -931.550535 Eh
Sum of electronic and thermal Free Energies -931.603100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3242 0.7072 0.0021 2.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6223 -71.0899 -86.9444 7.1223 -0.0061 -0.0019

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