GENERAL INFO

Title: 000278280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrO4
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: -660.604400102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5030 2.8383 0.2558 3.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8194 -89.6755 -89.5506 -6.9825 -0.7039 0.3248

JOB |

Energies

Energy Value Units
SCF Done: -660.604408235 Eh
Zero-point correction 0.143093 Eh
Thermal correction to Energy 0.155493 Eh
Thermal correction to Enthalpy 0.156438 Eh
Thermal correction to Gibbs Free Energy 0.101724 Eh
Sum of electronic and zero-point Energies -660.461315 Eh
Sum of electronic and thermal Energies -660.448915 Eh
Sum of electronic and thermal Enthalpies -660.447971 Eh
Sum of electronic and thermal Free Energies -660.502684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1877 2.0551 0.0475 3.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4746 -82.5963 -89.6133 -6.8391 0.1156 0.0130

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