GENERAL INFO

Title: 000095063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 2 O 2
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: -485.041766301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5847 -0.1039 1.6622 3.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6700 -90.0169 -88.7173 -2.8282 -6.7477 -2.6776

JOB |

Energies

Energy Value Units
SCF Done: -485.041743552 Eh
Zero-point correction 0.120645 Eh
Thermal correction to Energy 0.131043 Eh
Thermal correction to Enthalpy 0.131987 Eh
Thermal correction to Gibbs Free Energy 0.081315 Eh
Sum of electronic and zero-point Energies -484.921098 Eh
Sum of electronic and thermal Energies -484.910701 Eh
Sum of electronic and thermal Enthalpies -484.909756 Eh
Sum of electronic and thermal Free Energies -484.960428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7113 -0.0658 1.3609 3.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4747 -90.2926 -86.5448 -5.0360 -4.3608 -1.7991

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