GENERAL INFO

Title: 000275616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Br2O2
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: -562.319014473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2356 -0.0002 1.5429 4.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5717 -110.4669 -94.4336 0.0002 -0.3956 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -562.319005292 Eh
Zero-point correction 0.154083 Eh
Thermal correction to Energy 0.166332 Eh
Thermal correction to Enthalpy 0.167276 Eh
Thermal correction to Gibbs Free Energy 0.113247 Eh
Sum of electronic and zero-point Energies -562.164922 Eh
Sum of electronic and thermal Energies -562.152674 Eh
Sum of electronic and thermal Enthalpies -562.151730 Eh
Sum of electronic and thermal Free Energies -562.205758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2621 1.4675 0.0000 4.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6878 -94.5230 -110.4670 -1.9051 0.0000 -0.0004

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