GENERAL INFO

Title: 000298131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Br2O3
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: -598.269884160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9511 5.3954 -0.7704 5.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9233 -97.4218 -99.0612 9.1687 -2.0356 0.5003

JOB |

Energies

Energy Value Units
SCF Done: -598.269866011 Eh
Zero-point correction 0.130307 Eh
Thermal correction to Energy 0.143104 Eh
Thermal correction to Enthalpy 0.144048 Eh
Thermal correction to Gibbs Free Energy 0.089089 Eh
Sum of electronic and zero-point Energies -598.139559 Eh
Sum of electronic and thermal Energies -598.126762 Eh
Sum of electronic and thermal Enthalpies -598.125818 Eh
Sum of electronic and thermal Free Energies -598.180777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6769 -4.4099 0.7383 5.7890

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9413 -87.7225 -99.0574 -6.2725 2.5506 -0.5510

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