GENERAL INFO

Title: 000154303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -488.191499254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7652 -1.7635 0.0008 3.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3406 -100.5393 -95.8296 2.7240 -0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -488.191477405 Eh
Zero-point correction 0.157485 Eh
Thermal correction to Energy 0.168933 Eh
Thermal correction to Enthalpy 0.169877 Eh
Thermal correction to Gibbs Free Energy 0.117149 Eh
Sum of electronic and zero-point Energies -488.033992 Eh
Sum of electronic and thermal Energies -488.022545 Eh
Sum of electronic and thermal Enthalpies -488.021600 Eh
Sum of electronic and thermal Free Energies -488.074328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5114 2.1088 0.0001 3.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6649 -97.3419 -95.8303 -5.9374 -0.0008 -0.0019

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