GENERAL INFO

Title: 000018223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Br 2 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: -179.173394933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0820 -0.0007 -0.3910 1.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5106 -47.2539 -45.4315 0.0072 1.3843 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -179.173387639 Eh
Zero-point correction 0.035859 Eh
Thermal correction to Energy 0.041877 Eh
Thermal correction to Enthalpy 0.042822 Eh
Thermal correction to Gibbs Free Energy 0.003059 Eh
Sum of electronic and zero-point Energies -179.137528 Eh
Sum of electronic and thermal Energies -179.131510 Eh
Sum of electronic and thermal Enthalpies -179.130566 Eh
Sum of electronic and thermal Free Energies -179.170329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.0887 -0.3717 1.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2539 -56.3010 -45.4053 -0.0049 -0.0013 -1.5489

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