GENERAL INFO

Title: 000032931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 3 O 1
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: -345.382122730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9420 -0.5273 0.0000 2.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8342 -83.9221 -88.4902 1.4512 -0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -345.382088256 Eh
Zero-point correction 0.071871 Eh
Thermal correction to Energy 0.081964 Eh
Thermal correction to Enthalpy 0.082908 Eh
Thermal correction to Gibbs Free Energy 0.033067 Eh
Sum of electronic and zero-point Energies -345.310217 Eh
Sum of electronic and thermal Energies -345.300124 Eh
Sum of electronic and thermal Enthalpies -345.299180 Eh
Sum of electronic and thermal Free Energies -345.349021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0070 0.1480 0.0000 2.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8879 -84.4700 -88.4903 0.0290 0.0003 0.0003

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