GENERAL INFO

Title: 000189608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 3 Cl 1 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: -1109.40283021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6554 -0.1829 0.0002 3.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9888 -132.6405 -140.5868 1.3484 0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1109.40282436 Eh
Zero-point correction 0.123615 Eh
Thermal correction to Energy 0.139752 Eh
Thermal correction to Enthalpy 0.140697 Eh
Thermal correction to Gibbs Free Energy 0.076587 Eh
Sum of electronic and zero-point Energies -1109.279209 Eh
Sum of electronic and thermal Energies -1109.263072 Eh
Sum of electronic and thermal Enthalpies -1109.262128 Eh
Sum of electronic and thermal Free Energies -1109.326237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5492 -0.8913 -0.0002 3.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6011 -132.6680 -140.5863 1.7603 0.0009 0.0003

Report data Creative Commons License
This HTML file Creative Commons License