GENERAL INFO

Title: 000291142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Br2Cl2
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: -1254.73747207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2172 0.0001 0.0000 0.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5898 -104.1157 -102.2121 0.0053 -0.0045 -8.3818

JOB |

Energies

Energy Value Units
SCF Done: -1254.73745947 Eh
Zero-point correction 0.116127 Eh
Thermal correction to Energy 0.128649 Eh
Thermal correction to Enthalpy 0.129593 Eh
Thermal correction to Gibbs Free Energy 0.072991 Eh
Sum of electronic and zero-point Energies -1254.621333 Eh
Sum of electronic and thermal Energies -1254.608811 Eh
Sum of electronic and thermal Enthalpies -1254.607867 Eh
Sum of electronic and thermal Free Energies -1254.664469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2174 0.0000 0.0000 0.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8713 -107.9253 -98.4020 0.0000 0.0000 6.9630

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