GENERAL INFO

Title: 000097950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -411.358282897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2521 -1.7105 -1.6287 4.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5826 -79.9039 -83.8709 5.1863 -4.3844 1.9303

JOB |

Energies

Energy Value Units
SCF Done: -411.358286749 Eh
Zero-point correction 0.152626 Eh
Thermal correction to Energy 0.165357 Eh
Thermal correction to Enthalpy 0.166301 Eh
Thermal correction to Gibbs Free Energy 0.108647 Eh
Sum of electronic and zero-point Energies -411.205661 Eh
Sum of electronic and thermal Energies -411.192930 Eh
Sum of electronic and thermal Enthalpies -411.191986 Eh
Sum of electronic and thermal Free Energies -411.249640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9603 -1.9151 -1.9301 4.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2679 -75.9943 -81.8953 9.2554 -1.4490 2.1674

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