GENERAL INFO

Title: 000267529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6Br2O2
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: -332.867272993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1981 -0.1172 -1.4658 1.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9963 -71.1451 -67.5646 4.0653 -1.5850 1.1503

JOB |

Energies

Energy Value Units
SCF Done: -332.867245850 Eh
Zero-point correction 0.097332 Eh
Thermal correction to Energy 0.106762 Eh
Thermal correction to Enthalpy 0.107707 Eh
Thermal correction to Gibbs Free Energy 0.058936 Eh
Sum of electronic and zero-point Energies -332.769914 Eh
Sum of electronic and thermal Energies -332.760483 Eh
Sum of electronic and thermal Enthalpies -332.759539 Eh
Sum of electronic and thermal Free Energies -332.808309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6135 1.0312 -1.4688 1.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2143 -60.1789 -67.6350 4.0966 1.5075 -0.3808

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