GENERAL INFO

Title: 000093878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Br 3
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: -386.774532689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8218 0.6466 0.3487 1.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7932 -96.3827 -99.1164 -4.5018 -0.7761 -1.2339

JOB |

Energies

Energy Value Units
SCF Done: -386.774507096 Eh
Zero-point correction 0.127760 Eh
Thermal correction to Energy 0.140784 Eh
Thermal correction to Enthalpy 0.141728 Eh
Thermal correction to Gibbs Free Energy 0.084862 Eh
Sum of electronic and zero-point Energies -386.646747 Eh
Sum of electronic and thermal Energies -386.633723 Eh
Sum of electronic and thermal Enthalpies -386.632779 Eh
Sum of electronic and thermal Free Energies -386.689646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5155 1.1867 0.3931 1.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4678 -92.2349 -99.4927 -4.5522 -1.8629 -0.1622

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