GENERAL INFO

Title: 000291141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182091
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: -1254.73935561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.8146 3.6397 3.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7497 -103.8139 -101.6574 0.0002 0.0005 6.5460

JOB |

Energies

Energy Value Units
SCF Done: -1254.73934657 Eh
Zero-point correction 0.115965 Eh
Thermal correction to Energy 0.128546 Eh
Thermal correction to Enthalpy 0.129490 Eh
Thermal correction to Gibbs Free Energy 0.072295 Eh
Sum of electronic and zero-point Energies -1254.623381 Eh
Sum of electronic and thermal Energies -1254.610801 Eh
Sum of electronic and thermal Enthalpies -1254.609857 Eh
Sum of electronic and thermal Free Energies -1254.667052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4166 3.4492 3.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7484 -104.3673 -97.5798 0.0000 0.0000 -3.5114

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