GENERAL INFO

Title: 000069094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 3 O 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: -497.838841983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0667 0.0149 -1.4210 1.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9290 -97.8205 -110.5996 0.0545 -4.0200 -0.0239

JOB |

Energies

Energy Value Units
SCF Done: -497.838850677 Eh
Zero-point correction 0.107780 Eh
Thermal correction to Energy 0.121795 Eh
Thermal correction to Enthalpy 0.122739 Eh
Thermal correction to Gibbs Free Energy 0.062202 Eh
Sum of electronic and zero-point Energies -497.731071 Eh
Sum of electronic and thermal Energies -497.717055 Eh
Sum of electronic and thermal Enthalpies -497.716111 Eh
Sum of electronic and thermal Free Energies -497.776649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1592 -0.0187 -1.3472 1.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3404 -97.8186 -111.2511 0.0813 3.1902 -0.0017

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