GENERAL INFO

Title: 000285445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179277
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: -563.531764443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0522 -2.6168 -0.8165 2.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7756 -99.9650 -103.8311 -6.4194 -3.8532 -2.8514

JOB |

Energies

Energy Value Units
SCF Done: -563.531687685 Eh
Zero-point correction 0.176649 Eh
Thermal correction to Energy 0.189571 Eh
Thermal correction to Enthalpy 0.190515 Eh
Thermal correction to Gibbs Free Energy 0.134999 Eh
Sum of electronic and zero-point Energies -563.355039 Eh
Sum of electronic and thermal Energies -563.342117 Eh
Sum of electronic and thermal Enthalpies -563.341173 Eh
Sum of electronic and thermal Free Energies -563.396689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0608 -2.7388 0.1150 2.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2079 -97.9467 -102.3839 6.7155 -1.0359 4.2880

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