GENERAL INFO

Title: 000236858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11BrO
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: -551.759576745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8870 -0.9412 0.1815 4.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6337 -82.1102 -96.4594 -7.6270 0.4419 -0.0860

JOB |

Energies

Energy Value Units
SCF Done: -551.759586063 Eh
Zero-point correction 0.193984 Eh
Thermal correction to Energy 0.206658 Eh
Thermal correction to Enthalpy 0.207602 Eh
Thermal correction to Gibbs Free Energy 0.153520 Eh
Sum of electronic and zero-point Energies -551.565602 Eh
Sum of electronic and thermal Energies -551.552928 Eh
Sum of electronic and thermal Enthalpies -551.551984 Eh
Sum of electronic and thermal Free Energies -551.606066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8405 -1.1327 0.0060 4.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5267 -81.5266 -96.4910 -8.1428 0.0343 0.0094

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