GENERAL INFO

Title: 000187164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 2 Cl 1 O 1
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: -870.465745225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3916 1.1510 1.0231 2.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4297 -90.2112 -98.4764 1.2125 5.1841 -1.0124

JOB |

Energies

Energy Value Units
SCF Done: -870.465740034 Eh
Zero-point correction 0.128314 Eh
Thermal correction to Energy 0.140703 Eh
Thermal correction to Enthalpy 0.141647 Eh
Thermal correction to Gibbs Free Energy 0.085706 Eh
Sum of electronic and zero-point Energies -870.337426 Eh
Sum of electronic and thermal Energies -870.325038 Eh
Sum of electronic and thermal Enthalpies -870.324093 Eh
Sum of electronic and thermal Free Energies -870.380034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3225 -1.1076 -1.1541 2.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7247 -90.2268 -98.0350 0.8129 -3.4376 -0.0917

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