GENERAL INFO

Title: 000020737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -384.639005487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4011 1.8585 -0.0252 2.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5536 -85.1138 -94.6496 -0.0127 -0.0095 -0.1876

JOB |

Energies

Energy Value Units
SCF Done: -384.638967444 Eh
Zero-point correction 0.099214 Eh
Thermal correction to Energy 0.111019 Eh
Thermal correction to Enthalpy 0.111963 Eh
Thermal correction to Gibbs Free Energy 0.058504 Eh
Sum of electronic and zero-point Energies -384.539754 Eh
Sum of electronic and thermal Energies -384.527949 Eh
Sum of electronic and thermal Enthalpies -384.527005 Eh
Sum of electronic and thermal Free Energies -384.580464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0613 2.0715 0.0001 2.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3257 -84.8171 -94.6532 -1.2853 0.0032 -0.0059

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