GENERAL INFO

Title: 000148725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Br 1 I 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: -486.243036379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6688 0.2063 -0.0002 4.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8210 -95.7176 -109.1764 0.7562 0.0006 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -486.242959098 Eh
Zero-point correction 0.158613 Eh
Thermal correction to Energy 0.170493 Eh
Thermal correction to Enthalpy 0.171437 Eh
Thermal correction to Gibbs Free Energy 0.117110 Eh
Sum of electronic and zero-point Energies -486.084346 Eh
Sum of electronic and thermal Energies -486.072467 Eh
Sum of electronic and thermal Enthalpies -486.071522 Eh
Sum of electronic and thermal Free Energies -486.125849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5710 -0.9734 0.0002 4.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9935 -95.8777 -109.1781 0.5173 -0.0009 0.0005

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