GENERAL INFO

Title: 000262249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7Br3O
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: -576.118491021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1541 -1.5435 -0.1817 1.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5145 -113.0619 -123.9897 8.1063 0.9329 -3.4746

JOB |

Energies

Energy Value Units
SCF Done: -576.118493782 Eh
Zero-point correction 0.151282 Eh
Thermal correction to Energy 0.166229 Eh
Thermal correction to Enthalpy 0.167173 Eh
Thermal correction to Gibbs Free Energy 0.105364 Eh
Sum of electronic and zero-point Energies -575.967212 Eh
Sum of electronic and thermal Energies -575.952265 Eh
Sum of electronic and thermal Enthalpies -575.951320 Eh
Sum of electronic and thermal Free Energies -576.013130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1626 -1.5523 -0.0570 1.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4741 -113.7969 -123.3617 8.0057 0.2464 -4.3087

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