GENERAL INFO

Title: 000243935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Br2O3
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: -560.241803695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6584 -2.0312 -0.0700 2.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4795 -99.8167 -95.1560 8.1582 0.5172 0.0860

JOB |

Energies

Energy Value Units
SCF Done: -560.241768610 Eh
Zero-point correction 0.123366 Eh
Thermal correction to Energy 0.136173 Eh
Thermal correction to Enthalpy 0.137118 Eh
Thermal correction to Gibbs Free Energy 0.082165 Eh
Sum of electronic and zero-point Energies -560.118402 Eh
Sum of electronic and thermal Energies -560.105595 Eh
Sum of electronic and thermal Enthalpies -560.104651 Eh
Sum of electronic and thermal Free Energies -560.159604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8027 1.1464 0.0002 2.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2770 -76.1348 -95.1706 3.4804 0.0019 -0.0048

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