GENERAL INFO

Title: 000238828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Br2O2
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: -563.581912051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5857 -0.2174 2.3485 3.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3537 -103.2307 -99.5656 -5.2034 13.2631 1.7711

JOB |

Energies

Energy Value Units
SCF Done: -563.581835143 Eh
Zero-point correction 0.176965 Eh
Thermal correction to Energy 0.191084 Eh
Thermal correction to Enthalpy 0.192028 Eh
Thermal correction to Gibbs Free Energy 0.130718 Eh
Sum of electronic and zero-point Energies -563.404870 Eh
Sum of electronic and thermal Energies -563.390751 Eh
Sum of electronic and thermal Enthalpies -563.389807 Eh
Sum of electronic and thermal Free Energies -563.451117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7704 0.1528 2.1331 3.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2342 -102.6000 -96.9083 -3.3918 10.2533 0.8210

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