GENERAL INFO

Title: 000024134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 2 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: -560.202042217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3761 -2.3809 0.0584 3.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8069 -99.5383 -95.2422 7.9570 -0.2917 -0.1501

JOB |

Energies

Energy Value Units
SCF Done: -560.202131297 Eh
Zero-point correction 0.123117 Eh
Thermal correction to Energy 0.136143 Eh
Thermal correction to Enthalpy 0.137088 Eh
Thermal correction to Gibbs Free Energy 0.079544 Eh
Sum of electronic and zero-point Energies -560.079014 Eh
Sum of electronic and thermal Energies -560.065988 Eh
Sum of electronic and thermal Enthalpies -560.065044 Eh
Sum of electronic and thermal Free Energies -560.122587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6154 2.1156 -0.0030 3.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7089 -101.9835 -95.2501 -7.7944 0.0139 0.0106

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