GENERAL INFO

Title: 000188825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -526.657081473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9750 -2.1688 0.5404 3.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2013 -92.4803 -97.0084 -7.1297 -0.9545 0.1940

JOB |

Energies

Energy Value Units
SCF Done: -526.657140082 Eh
Zero-point correction 0.188954 Eh
Thermal correction to Energy 0.204747 Eh
Thermal correction to Enthalpy 0.205691 Eh
Thermal correction to Gibbs Free Energy 0.142870 Eh
Sum of electronic and zero-point Energies -526.468186 Eh
Sum of electronic and thermal Energies -526.452393 Eh
Sum of electronic and thermal Enthalpies -526.451449 Eh
Sum of electronic and thermal Free Energies -526.514270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4078 1.4688 -0.2852 3.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7290 -90.0602 -95.5125 1.8225 2.2267 3.3958

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