GENERAL INFO

Title: 000087208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -358.102616533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3748 0.3157 0.0003 0.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9435 -61.8896 -57.0834 -4.1935 0.0012 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -358.102611157 Eh
Zero-point correction 0.110031 Eh
Thermal correction to Energy 0.119859 Eh
Thermal correction to Enthalpy 0.120803 Eh
Thermal correction to Gibbs Free Energy 0.073200 Eh
Sum of electronic and zero-point Energies -357.992580 Eh
Sum of electronic and thermal Energies -357.982752 Eh
Sum of electronic and thermal Enthalpies -357.981808 Eh
Sum of electronic and thermal Free Energies -358.029411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2753 0.4049 0.0003 0.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8950 -57.7257 -57.0829 -9.0088 0.0012 -0.0008

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