GENERAL INFO

Title: 000151017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 O 3
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: -547.445757359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7642 2.2612 0.1148 4.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1941 -78.3268 -80.8122 10.2019 0.7674 0.1772

JOB |

Energies

Energy Value Units
SCF Done: -547.445682183 Eh
Zero-point correction 0.133287 Eh
Thermal correction to Energy 0.144313 Eh
Thermal correction to Enthalpy 0.145257 Eh
Thermal correction to Gibbs Free Energy 0.094272 Eh
Sum of electronic and zero-point Energies -547.312396 Eh
Sum of electronic and thermal Energies -547.301369 Eh
Sum of electronic and thermal Enthalpies -547.300425 Eh
Sum of electronic and thermal Free Energies -547.351410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4922 -2.6647 0.0054 4.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0199 -80.9066 -80.8265 -7.5953 -0.0400 0.0292

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