GENERAL INFO

Title: 000181379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 1 Cl 2 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: -1391.04065026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8532 0.0022 1.3959 1.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8397 -95.1970 -105.0779 -0.0073 -3.5574 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -1391.04066150 Eh
Zero-point correction 0.108847 Eh
Thermal correction to Energy 0.122359 Eh
Thermal correction to Enthalpy 0.123303 Eh
Thermal correction to Gibbs Free Energy 0.065134 Eh
Sum of electronic and zero-point Energies -1390.931814 Eh
Sum of electronic and thermal Energies -1390.918303 Eh
Sum of electronic and thermal Enthalpies -1390.917358 Eh
Sum of electronic and thermal Free Energies -1390.975527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9027 -0.0029 -1.3646 1.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2437 -95.1967 -105.2374 0.0138 3.8818 0.0030

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