GENERAL INFO

Title: 000284888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7BrO4
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: -546.466000925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9598 0.1182 -0.2988 1.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4324 -84.9903 -71.4897 -13.2966 3.2292 -2.0353

JOB |

Energies

Energy Value Units
SCF Done: -546.466033918 Eh
Zero-point correction 0.124613 Eh
Thermal correction to Energy 0.136049 Eh
Thermal correction to Enthalpy 0.136993 Eh
Thermal correction to Gibbs Free Energy 0.086521 Eh
Sum of electronic and zero-point Energies -546.341420 Eh
Sum of electronic and thermal Energies -546.329985 Eh
Sum of electronic and thermal Enthalpies -546.329041 Eh
Sum of electronic and thermal Free Energies -546.379513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8360 -0.4623 -0.3333 1.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7276 -80.0427 -77.0737 -2.9920 10.6949 10.3912

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