GENERAL INFO

Title: 000228432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7BrO3
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: -471.320415073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0181 -2.0672 -0.1741 2.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2624 -78.9955 -62.9726 8.6375 -1.4057 -1.6038

JOB |

Energies

Energy Value Units
SCF Done: -471.320446232 Eh
Zero-point correction 0.120694 Eh
Thermal correction to Energy 0.131225 Eh
Thermal correction to Enthalpy 0.132169 Eh
Thermal correction to Gibbs Free Energy 0.083418 Eh
Sum of electronic and zero-point Energies -471.199753 Eh
Sum of electronic and thermal Energies -471.189221 Eh
Sum of electronic and thermal Enthalpies -471.188277 Eh
Sum of electronic and thermal Free Energies -471.237029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5157 1.7116 0.3355 2.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8485 -83.0298 -62.1938 6.2476 0.9089 0.9757

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