GENERAL INFO

Title: 000249428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrCl3O
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: -1776.45549739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1994 0.1309 0.0316 1.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3440 -106.9349 -106.5523 -0.6670 -0.5203 -0.2592

JOB |

Energies

Energy Value Units
SCF Done: -1776.45549016 Eh
Zero-point correction 0.119927 Eh
Thermal correction to Energy 0.133574 Eh
Thermal correction to Enthalpy 0.134518 Eh
Thermal correction to Gibbs Free Energy 0.075803 Eh
Sum of electronic and zero-point Energies -1776.335563 Eh
Sum of electronic and thermal Energies -1776.321916 Eh
Sum of electronic and thermal Enthalpies -1776.320972 Eh
Sum of electronic and thermal Free Energies -1776.379687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1835 0.2373 0.0020 1.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7957 -108.1295 -106.4186 -2.8106 0.0160 -0.0055

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