GENERAL INFO

Title: 000074945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41723
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: -279.577487073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6417 0.0081 -1.7993 2.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2665 -54.3187 -42.3783 -0.0387 -0.6382 0.0448

JOB |

Energies

Energy Value Units
SCF Done: -279.577474899 Eh
Zero-point correction 0.054083 Eh
Thermal correction to Energy 0.060902 Eh
Thermal correction to Enthalpy 0.061846 Eh
Thermal correction to Gibbs Free Energy 0.020996 Eh
Sum of electronic and zero-point Energies -279.523391 Eh
Sum of electronic and thermal Energies -279.516573 Eh
Sum of electronic and thermal Enthalpies -279.515629 Eh
Sum of electronic and thermal Free Energies -279.556479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3874 -0.0171 2.0019 2.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0137 -54.3187 -40.9149 0.0457 2.6919 0.0131

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