GENERAL INFO

Title: 000155275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 5 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: -524.535813238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2649 -4.2605 -0.0418 4.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1973 -131.8466 -133.0295 -5.8825 -0.0390 0.0316

JOB |

Energies

Energy Value Units
SCF Done: -524.535783474 Eh
Zero-point correction 0.109820 Eh
Thermal correction to Energy 0.127170 Eh
Thermal correction to Enthalpy 0.128114 Eh
Thermal correction to Gibbs Free Energy 0.059963 Eh
Sum of electronic and zero-point Energies -524.425963 Eh
Sum of electronic and thermal Energies -524.408614 Eh
Sum of electronic and thermal Enthalpies -524.407670 Eh
Sum of electronic and thermal Free Energies -524.475821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4944 4.8010 0.0018 4.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6877 -135.3251 -133.0290 5.6622 -0.0121 0.0023

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