GENERAL INFO

Title: 000244751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5BrCl2O
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: -1315.89035647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1719 -4.0864 -0.0341 4.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9399 -88.8694 -93.0947 -5.5313 -0.0450 0.0429

JOB |

Energies

Energy Value Units
SCF Done: -1315.89037873 Eh
Zero-point correction 0.106306 Eh
Thermal correction to Energy 0.118058 Eh
Thermal correction to Enthalpy 0.119002 Eh
Thermal correction to Gibbs Free Energy 0.065034 Eh
Sum of electronic and zero-point Energies -1315.784073 Eh
Sum of electronic and thermal Energies -1315.772321 Eh
Sum of electronic and thermal Enthalpies -1315.771376 Eh
Sum of electronic and thermal Free Energies -1315.825345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9793 -4.1372 0.0087 4.2515

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2590 -88.9898 -93.0955 4.0312 -0.0166 0.0002

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