GENERAL INFO

Title: 000178330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 1 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: -1083.86711692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6124 -0.5506 0.0002 2.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7870 -104.3088 -111.8933 -2.2989 0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1083.86713136 Eh
Zero-point correction 0.143985 Eh
Thermal correction to Energy 0.156915 Eh
Thermal correction to Enthalpy 0.157859 Eh
Thermal correction to Gibbs Free Energy 0.102787 Eh
Sum of electronic and zero-point Energies -1083.723146 Eh
Sum of electronic and thermal Energies -1083.710216 Eh
Sum of electronic and thermal Enthalpies -1083.709272 Eh
Sum of electronic and thermal Free Energies -1083.764345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6501 -0.3217 0.0002 2.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6985 -104.3741 -111.8924 -3.1042 0.0006 0.0001

Report data Creative Commons License
This HTML file Creative Commons License