GENERAL INFO

Title: 000068100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -405.553655419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8153 -1.2011 -1.3509 3.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5079 -62.2666 -73.1328 4.7549 -6.0502 -2.3212

JOB |

Energies

Energy Value Units
SCF Done: -405.553624613 Eh
Zero-point correction 0.053413 Eh
Thermal correction to Energy 0.063520 Eh
Thermal correction to Enthalpy 0.064464 Eh
Thermal correction to Gibbs Free Energy 0.014050 Eh
Sum of electronic and zero-point Energies -405.500212 Eh
Sum of electronic and thermal Energies -405.490105 Eh
Sum of electronic and thermal Enthalpies -405.489161 Eh
Sum of electronic and thermal Free Energies -405.539575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4406 1.8760 1.3112 3.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6733 -66.6546 -73.5491 7.5708 -1.1604 6.2292

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