GENERAL INFO

Title: 000181582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 1 O 4
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: -778.403132080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0359 0.8143 2.4100 3.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1119 -94.1415 -115.1709 -2.8584 -0.4947 -3.6272

JOB |

Energies

Energy Value Units
SCF Done: -778.403163212 Eh
Zero-point correction 0.226281 Eh
Thermal correction to Energy 0.244241 Eh
Thermal correction to Enthalpy 0.245185 Eh
Thermal correction to Gibbs Free Energy 0.176912 Eh
Sum of electronic and zero-point Energies -778.176882 Eh
Sum of electronic and thermal Energies -778.158923 Eh
Sum of electronic and thermal Enthalpies -778.157978 Eh
Sum of electronic and thermal Free Energies -778.226252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3510 -2.0719 -2.4225 3.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9959 -93.4080 -115.8540 1.6126 3.7493 -4.5077

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