GENERAL INFO

Title: 000092527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -388.008731319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9839 1.0664 1.2491 2.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1863 -106.3874 -94.4147 0.6714 7.3915 7.0203

JOB |

Energies

Energy Value Units
SCF Done: -388.008747092 Eh
Zero-point correction 0.153263 Eh
Thermal correction to Energy 0.165924 Eh
Thermal correction to Enthalpy 0.166868 Eh
Thermal correction to Gibbs Free Energy 0.109681 Eh
Sum of electronic and zero-point Energies -387.855484 Eh
Sum of electronic and thermal Energies -387.842823 Eh
Sum of electronic and thermal Enthalpies -387.841879 Eh
Sum of electronic and thermal Free Energies -387.899066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1860 -0.5322 -1.2538 2.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4547 -109.3355 -89.2443 3.6685 -4.7319 -0.3377

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