GENERAL INFO

Title: 000118361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 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: -334.750534945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3694 -0.2279 -0.0084 0.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4496 -70.3871 -81.9340 6.3094 0.0515 -1.1256

JOB |

Energies

Energy Value Units
SCF Done: -334.750512930 Eh
Zero-point correction 0.110785 Eh
Thermal correction to Energy 0.120690 Eh
Thermal correction to Enthalpy 0.121635 Eh
Thermal correction to Gibbs Free Energy 0.072292 Eh
Sum of electronic and zero-point Energies -334.639728 Eh
Sum of electronic and thermal Energies -334.629823 Eh
Sum of electronic and thermal Enthalpies -334.628878 Eh
Sum of electronic and thermal Free Energies -334.678221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2280 0.3689 -0.0005 0.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1036 -66.2543 -82.1573 1.3354 -0.3583 -0.0524

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