GENERAL INFO

Title: 000153932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 4 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: -1581.54989205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2997 -0.0001 0.0002 0.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4272 -158.2737 -166.2051 -0.0010 -0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1581.54989205 Eh
Zero-point correction 0.103309 Eh
Thermal correction to Energy 0.122477 Eh
Thermal correction to Enthalpy 0.123421 Eh
Thermal correction to Gibbs Free Energy 0.050994 Eh
Sum of electronic and zero-point Energies -1581.446583 Eh
Sum of electronic and thermal Energies -1581.427415 Eh
Sum of electronic and thermal Enthalpies -1581.426471 Eh
Sum of electronic and thermal Free Energies -1581.498898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2997 0.0001 -0.0002 0.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0847 -158.2737 -166.2051 0.0016 0.0003 -0.0001

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