GENERAL INFO

Title: 000138789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 1 Cl 1
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: -743.319485435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4865 0.8496 0.0456 3.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2014 -65.0288 -72.0611 -1.6168 0.1471 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -743.319420224 Eh
Zero-point correction 0.106005 Eh
Thermal correction to Energy 0.115079 Eh
Thermal correction to Enthalpy 0.116023 Eh
Thermal correction to Gibbs Free Energy 0.069069 Eh
Sum of electronic and zero-point Energies -743.213415 Eh
Sum of electronic and thermal Energies -743.204341 Eh
Sum of electronic and thermal Enthalpies -743.203397 Eh
Sum of electronic and thermal Free Energies -743.250352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3057 -1.3956 0.0587 3.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3378 -65.3404 -72.0596 -0.1108 -0.2321 0.0038

Report data Creative Commons License
This HTML file Creative Commons License