GENERAL INFO

Title: 000090378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 1 Cl 3 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: -1928.89092481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9892 2.3619 2.5512 5.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5582 -119.6154 -126.8896 -0.0112 9.3574 2.8081

JOB |

Energies

Energy Value Units
SCF Done: -1928.89087006 Eh
Zero-point correction 0.158146 Eh
Thermal correction to Energy 0.173944 Eh
Thermal correction to Enthalpy 0.174888 Eh
Thermal correction to Gibbs Free Energy 0.111692 Eh
Sum of electronic and zero-point Energies -1928.732724 Eh
Sum of electronic and thermal Energies -1928.716926 Eh
Sum of electronic and thermal Enthalpies -1928.715982 Eh
Sum of electronic and thermal Free Energies -1928.779178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1418 3.3449 -2.6342 5.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7546 -118.9512 -117.9276 12.3471 -0.7887 -4.8126

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