GENERAL INFO

Title: 000089164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Br 1 O 1
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: -242.489442671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7818 -0.6941 -0.0001 1.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7089 -38.5783 -46.6641 2.7789 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -242.489441927 Eh
Zero-point correction 0.058489 Eh
Thermal correction to Energy 0.063599 Eh
Thermal correction to Enthalpy 0.064544 Eh
Thermal correction to Gibbs Free Energy 0.028467 Eh
Sum of electronic and zero-point Energies -242.430953 Eh
Sum of electronic and thermal Energies -242.425843 Eh
Sum of electronic and thermal Enthalpies -242.424898 Eh
Sum of electronic and thermal Free Energies -242.460975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7937 0.6804 0.0001 1.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0236 -38.6678 -46.6641 -3.5514 -0.0002 0.0003

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