GENERAL INFO

Title: 000006227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -241.570995314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9458 2.0809 -0.3737 2.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1355 -42.2001 -37.3871 1.3721 -0.8505 -1.4240

JOB |

Energies

Energy Value Units
SCF Done: -241.570995643 Eh
Zero-point correction 0.050486 Eh
Thermal correction to Energy 0.055186 Eh
Thermal correction to Enthalpy 0.056130 Eh
Thermal correction to Gibbs Free Energy 0.020913 Eh
Sum of electronic and zero-point Energies -241.520510 Eh
Sum of electronic and thermal Energies -241.515810 Eh
Sum of electronic and thermal Enthalpies -241.514866 Eh
Sum of electronic and thermal Free Energies -241.550082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9230 -2.1100 0.3247 2.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4745 -42.2990 -37.2867 0.7864 0.5479 -1.5200

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