GENERAL INFO

Title: 000081814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 O 4
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: -583.356057358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3557 -0.4861 -0.0104 0.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9221 -72.2789 -80.0639 16.8077 -0.0521 -0.3261

JOB |

Energies

Energy Value Units
SCF Done: -583.356041177 Eh
Zero-point correction 0.110031 Eh
Thermal correction to Energy 0.120752 Eh
Thermal correction to Enthalpy 0.121696 Eh
Thermal correction to Gibbs Free Energy 0.072610 Eh
Sum of electronic and zero-point Energies -583.246010 Eh
Sum of electronic and thermal Energies -583.235290 Eh
Sum of electronic and thermal Enthalpies -583.234345 Eh
Sum of electronic and thermal Free Energies -583.283431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4925 0.3473 -0.0022 0.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9272 -62.3187 -80.0637 11.8932 -0.0137 0.0284

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