GENERAL INFO

Title: 000027263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -334.035809291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3007 -1.3307 -1.1193 2.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9813 -68.1287 -64.7434 -1.4166 -1.7780 -2.0781

JOB |

Energies

Energy Value Units
SCF Done: -334.035808052 Eh
Zero-point correction 0.119566 Eh
Thermal correction to Energy 0.129606 Eh
Thermal correction to Enthalpy 0.130550 Eh
Thermal correction to Gibbs Free Energy 0.081178 Eh
Sum of electronic and zero-point Energies -333.916242 Eh
Sum of electronic and thermal Energies -333.906202 Eh
Sum of electronic and thermal Enthalpies -333.905258 Eh
Sum of electronic and thermal Free Energies -333.954630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2980 -1.3351 -1.1196 2.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9543 -68.2532 -64.9853 -1.3968 -2.2243 -2.2112

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