GENERAL INFO

Title: 000186996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Br3O
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: -423.863432688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6729 1.2758 -0.6088 2.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0953 -93.3087 -99.5679 1.6440 -4.4475 1.9591

JOB |

Energies

Energy Value Units
SCF Done: -423.863390423 Eh
Zero-point correction 0.127660 Eh
Thermal correction to Energy 0.140362 Eh
Thermal correction to Enthalpy 0.141307 Eh
Thermal correction to Gibbs Free Energy 0.083920 Eh
Sum of electronic and zero-point Energies -423.735730 Eh
Sum of electronic and thermal Energies -423.723028 Eh
Sum of electronic and thermal Enthalpies -423.722084 Eh
Sum of electronic and thermal Free Energies -423.779470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6021 -1.0253 -1.0853 2.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4435 -93.1801 -99.1991 -1.3678 2.6231 0.9434

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