GENERAL INFO

Title: 000018603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13409
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: -332.796023400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0753 0.0028 2.3676 2.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0991 -64.4494 -69.3725 7.4121 -0.2467 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -332.796012065 Eh
Zero-point correction 0.095391 Eh
Thermal correction to Energy 0.105640 Eh
Thermal correction to Enthalpy 0.106584 Eh
Thermal correction to Gibbs Free Energy 0.056850 Eh
Sum of electronic and zero-point Energies -332.700621 Eh
Sum of electronic and thermal Energies -332.690372 Eh
Sum of electronic and thermal Enthalpies -332.689428 Eh
Sum of electronic and thermal Free Energies -332.739162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0109 0.0045 -2.3688 2.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0119 -72.5245 -69.9680 1.7049 0.0312 0.0043

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