GENERAL INFO

Title: 000056999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Br 1 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: -549.605776233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0807 -1.5384 0.7637 6.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0248 -75.8801 -90.5434 2.6635 -6.0832 -3.4860

JOB |

Energies

Energy Value Units
SCF Done: -549.605771509 Eh
Zero-point correction 0.164662 Eh
Thermal correction to Energy 0.176236 Eh
Thermal correction to Enthalpy 0.177180 Eh
Thermal correction to Gibbs Free Energy 0.125975 Eh
Sum of electronic and zero-point Energies -549.441110 Eh
Sum of electronic and thermal Energies -549.429536 Eh
Sum of electronic and thermal Enthalpies -549.428592 Eh
Sum of electronic and thermal Free Energies -549.479797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8652 -1.1451 -2.0533 6.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8836 -82.0720 -88.4187 3.8943 4.1254 -10.6456

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