GENERAL INFO

Title: 000259104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9BrO2
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: -587.641736162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5067 -3.5401 4.0118 5.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2596 -90.8674 -93.7171 7.4147 -8.1679 -0.5693

JOB |

Energies

Energy Value Units
SCF Done: -587.641769625 Eh
Zero-point correction 0.170499 Eh
Thermal correction to Energy 0.182706 Eh
Thermal correction to Enthalpy 0.183650 Eh
Thermal correction to Gibbs Free Energy 0.129932 Eh
Sum of electronic and zero-point Energies -587.471270 Eh
Sum of electronic and thermal Energies -587.459064 Eh
Sum of electronic and thermal Enthalpies -587.458120 Eh
Sum of electronic and thermal Free Energies -587.511837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3652 5.4070 0.2842 5.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8882 -89.5470 -92.6487 17.2738 1.2101 -0.0554

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