GENERAL INFO

Title: 000082382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52347
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: -560.197902860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8144 3.9030 0.0832 4.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0159 -92.3182 -95.2321 9.4362 0.4173 0.5760

JOB |

Energies

Energy Value Units
SCF Done: -560.197882255 Eh
Zero-point correction 0.123199 Eh
Thermal correction to Energy 0.136206 Eh
Thermal correction to Enthalpy 0.137151 Eh
Thermal correction to Gibbs Free Energy 0.079656 Eh
Sum of electronic and zero-point Energies -560.074683 Eh
Sum of electronic and thermal Energies -560.061676 Eh
Sum of electronic and thermal Enthalpies -560.060732 Eh
Sum of electronic and thermal Free Energies -560.118226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4863 -4.0406 0.0067 4.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0047 -86.4619 -95.2561 13.9669 -0.0266 0.0157

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