GENERAL INFO

Title: 000186612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Br 2 O 4
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: -674.546018046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6252 1.7023 2.1020 3.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0292 -109.0196 -108.5628 -12.0072 -2.7280 -4.7707

JOB |

Energies

Energy Value Units
SCF Done: -674.545996172 Eh
Zero-point correction 0.153973 Eh
Thermal correction to Energy 0.169204 Eh
Thermal correction to Enthalpy 0.170148 Eh
Thermal correction to Gibbs Free Energy 0.109594 Eh
Sum of electronic and zero-point Energies -674.392023 Eh
Sum of electronic and thermal Energies -674.376792 Eh
Sum of electronic and thermal Enthalpies -674.375848 Eh
Sum of electronic and thermal Free Energies -674.436402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0874 0.0687 2.1604 3.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5723 -96.0573 -108.2597 -3.7958 5.8326 3.4081

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