GENERAL INFO

Title: 000226481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3Br3O3
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: -495.665513421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2259 2.4199 -0.0005 4.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5734 -89.6134 -99.1062 -1.1239 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -495.665517499 Eh
Zero-point correction 0.079308 Eh
Thermal correction to Energy 0.091937 Eh
Thermal correction to Enthalpy 0.092881 Eh
Thermal correction to Gibbs Free Energy 0.038137 Eh
Sum of electronic and zero-point Energies -495.586210 Eh
Sum of electronic and thermal Energies -495.573580 Eh
Sum of electronic and thermal Enthalpies -495.572636 Eh
Sum of electronic and thermal Free Energies -495.627380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1987 2.4558 -0.0005 4.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6662 -84.6699 -99.1062 -4.2787 -0.0001 -0.0005

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