GENERAL INFO

Title: 000096704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -599.473310540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9929 3.1751 -0.3393 3.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0329 -101.0251 -101.2019 1.2638 0.4059 -0.1524

JOB |

Energies

Energy Value Units
SCF Done: -599.473290121 Eh
Zero-point correction 0.150927 Eh
Thermal correction to Energy 0.164691 Eh
Thermal correction to Enthalpy 0.165636 Eh
Thermal correction to Gibbs Free Energy 0.108121 Eh
Sum of electronic and zero-point Energies -599.322363 Eh
Sum of electronic and thermal Energies -599.308599 Eh
Sum of electronic and thermal Enthalpies -599.307655 Eh
Sum of electronic and thermal Free Energies -599.365169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5330 2.7836 0.0122 3.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6097 -101.9779 -101.2462 1.7499 -0.0500 -0.0735

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