GENERAL INFO

Title: 000155301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -449.382620766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0637 -0.0033 0.2573 0.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5496 -84.7263 -85.0203 -6.6215 1.4917 -2.4722

JOB |

Energies

Energy Value Units
SCF Done: -449.382646150 Eh
Zero-point correction 0.156840 Eh
Thermal correction to Energy 0.170352 Eh
Thermal correction to Enthalpy 0.171297 Eh
Thermal correction to Gibbs Free Energy 0.112190 Eh
Sum of electronic and zero-point Energies -449.225807 Eh
Sum of electronic and thermal Energies -449.212294 Eh
Sum of electronic and thermal Enthalpies -449.211350 Eh
Sum of electronic and thermal Free Energies -449.270456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0532 -0.0036 0.2595 0.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5337 -81.4617 -85.1820 -7.1742 -0.3970 2.5382

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