GENERAL INFO

Title: 000262238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrO3
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: -547.410619918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1886 -0.4434 -0.8797 7.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2502 -80.6680 -80.4249 -3.1823 -0.8903 0.4698

JOB |

Energies

Energy Value Units
SCF Done: -547.410604765 Eh
Zero-point correction 0.132748 Eh
Thermal correction to Energy 0.144557 Eh
Thermal correction to Enthalpy 0.145501 Eh
Thermal correction to Gibbs Free Energy 0.093835 Eh
Sum of electronic and zero-point Energies -547.277857 Eh
Sum of electronic and thermal Energies -547.266047 Eh
Sum of electronic and thermal Enthalpies -547.265103 Eh
Sum of electronic and thermal Free Energies -547.316769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7509 -7.0409 0.0053 7.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8097 -79.2135 -80.5881 -8.7587 0.0135 -0.0197

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