GENERAL INFO

Title: 000245160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148661
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: -563.573000483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4610 1.0749 1.8578 2.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2531 -104.2100 -100.1887 8.6331 6.8801 6.6279

JOB |

Energies

Energy Value Units
SCF Done: -563.572996443 Eh
Zero-point correction 0.175669 Eh
Thermal correction to Energy 0.190533 Eh
Thermal correction to Enthalpy 0.191478 Eh
Thermal correction to Gibbs Free Energy 0.130017 Eh
Sum of electronic and zero-point Energies -563.397328 Eh
Sum of electronic and thermal Energies -563.382463 Eh
Sum of electronic and thermal Enthalpies -563.381519 Eh
Sum of electronic and thermal Free Energies -563.442979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4032 -0.1826 2.1777 2.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8869 -108.9587 -95.6400 3.8509 9.4234 0.8051

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