GENERAL INFO

Title: 000042665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 3 O 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: -423.894097562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5552 0.8183 -0.0320 1.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9788 -97.7908 -100.7865 -5.1713 0.2105 -0.0849

JOB |

Energies

Energy Value Units
SCF Done: -423.894131985 Eh
Zero-point correction 0.126619 Eh
Thermal correction to Energy 0.140097 Eh
Thermal correction to Enthalpy 0.141041 Eh
Thermal correction to Gibbs Free Energy 0.084072 Eh
Sum of electronic and zero-point Energies -423.767513 Eh
Sum of electronic and thermal Energies -423.754035 Eh
Sum of electronic and thermal Enthalpies -423.753091 Eh
Sum of electronic and thermal Free Energies -423.810060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6963 -1.6142 0.0018 1.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8997 -92.8370 -100.7888 -5.5006 0.0154 -0.0042

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