GENERAL INFO

Title: 000286728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185352
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: -1254.73505386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0530 -4.0257 4.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5885 -100.0231 -104.8094 0.0003 0.0000 3.5186

JOB |

Energies

Energy Value Units
SCF Done: -1254.73504699 Eh
Zero-point correction 0.116121 Eh
Thermal correction to Energy 0.128641 Eh
Thermal correction to Enthalpy 0.129585 Eh
Thermal correction to Gibbs Free Energy 0.072568 Eh
Sum of electronic and zero-point Energies -1254.618926 Eh
Sum of electronic and thermal Energies -1254.606406 Eh
Sum of electronic and thermal Enthalpies -1254.605462 Eh
Sum of electronic and thermal Free Energies -1254.662479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7328 4.4592 4.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5907 -102.6977 -97.8974 0.0000 0.0000 -4.0198

Report data Creative Commons License
This HTML file Creative Commons License