GENERAL INFO

Title: 000143427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 3
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: -309.501097776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0938 -0.0003 1.9399 1.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8943 -86.1864 -88.1068 0.0009 -6.4334 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -309.501096017 Eh
Zero-point correction 0.096658 Eh
Thermal correction to Energy 0.106917 Eh
Thermal correction to Enthalpy 0.107861 Eh
Thermal correction to Gibbs Free Energy 0.056214 Eh
Sum of electronic and zero-point Energies -309.404438 Eh
Sum of electronic and thermal Energies -309.394179 Eh
Sum of electronic and thermal Enthalpies -309.393235 Eh
Sum of electronic and thermal Free Energies -309.444882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0817 -0.0002 1.9406 1.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0394 -86.1853 -85.9885 0.0001 -6.1809 -0.0011

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