GENERAL INFO

Title: 000170565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Br 1 O 2
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: -279.584758727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3745 -1.1289 -0.0002 3.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2096 -37.8137 -45.0857 3.8586 0.0004 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -279.584777261 Eh
Zero-point correction 0.055002 Eh
Thermal correction to Energy 0.061367 Eh
Thermal correction to Enthalpy 0.062311 Eh
Thermal correction to Gibbs Free Energy 0.023393 Eh
Sum of electronic and zero-point Energies -279.529775 Eh
Sum of electronic and thermal Energies -279.523410 Eh
Sum of electronic and thermal Enthalpies -279.522466 Eh
Sum of electronic and thermal Free Energies -279.561384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1969 1.5629 0.0000 3.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8063 -36.9019 -45.0855 -3.8268 0.0001 0.0000

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