GENERAL INFO

Title: 000069237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 2 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: -332.839868852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3806 0.0273 1.6878 3.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4539 -64.8156 -70.0134 0.0287 2.4505 -0.0246

JOB |

Energies

Energy Value Units
SCF Done: -332.839871423 Eh
Zero-point correction 0.095917 Eh
Thermal correction to Energy 0.105045 Eh
Thermal correction to Enthalpy 0.105989 Eh
Thermal correction to Gibbs Free Energy 0.058426 Eh
Sum of electronic and zero-point Energies -332.743954 Eh
Sum of electronic and thermal Energies -332.734827 Eh
Sum of electronic and thermal Enthalpies -332.733883 Eh
Sum of electronic and thermal Free Energies -332.781445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2691 0.0005 -1.8947 3.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9029 -64.8157 -70.6802 0.0259 -0.0742 0.0688

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