GENERAL INFO

Title: 000140140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -782.578228460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1029 -2.0674 -0.0796 2.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5381 -71.9477 -77.4860 2.7499 2.0964 1.3879

JOB |

Energies

Energy Value Units
SCF Done: -782.578230071 Eh
Zero-point correction 0.135516 Eh
Thermal correction to Energy 0.145405 Eh
Thermal correction to Enthalpy 0.146349 Eh
Thermal correction to Gibbs Free Energy 0.097096 Eh
Sum of electronic and zero-point Energies -782.442715 Eh
Sum of electronic and thermal Energies -782.432826 Eh
Sum of electronic and thermal Enthalpies -782.431881 Eh
Sum of electronic and thermal Free Energies -782.481134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0691 2.0797 -0.1693 2.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6546 -70.4979 -77.3265 4.7491 -2.0187 -1.5889

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