GENERAL INFO

Title: 000010482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -166.426757420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4626 -2.3447 -0.0007 3.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2414 -34.9075 -32.4000 2.2542 0.0043 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -166.426752451 Eh
Zero-point correction 0.045679 Eh
Thermal correction to Energy 0.050588 Eh
Thermal correction to Enthalpy 0.051532 Eh
Thermal correction to Gibbs Free Energy 0.016516 Eh
Sum of electronic and zero-point Energies -166.381074 Eh
Sum of electronic and thermal Energies -166.376164 Eh
Sum of electronic and thermal Enthalpies -166.375220 Eh
Sum of electronic and thermal Free Energies -166.410236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9783 -2.7656 0.0007 3.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8818 -34.5906 -32.4000 -4.4688 0.0016 -0.0010

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