GENERAL INFO

Title: 000108859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85709
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: -411.341879792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7613 -0.0391 -1.4735 4.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0959 -77.5548 -82.8814 0.1038 4.7540 -0.1457

JOB |

Energies

Energy Value Units
SCF Done: -411.341869456 Eh
Zero-point correction 0.151874 Eh
Thermal correction to Energy 0.164698 Eh
Thermal correction to Enthalpy 0.165643 Eh
Thermal correction to Gibbs Free Energy 0.107071 Eh
Sum of electronic and zero-point Energies -411.189995 Eh
Sum of electronic and thermal Energies -411.177171 Eh
Sum of electronic and thermal Enthalpies -411.176227 Eh
Sum of electronic and thermal Free Energies -411.234799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6716 0.0036 -1.6854 4.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3943 -77.5506 -83.8667 -0.0093 -2.7240 0.0273

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