GENERAL INFO

Title: 000280071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174943
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: -563.546878703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7037 -3.1528 -0.7864 4.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5403 -103.4730 -96.8172 8.2789 0.7950 -2.4979

JOB |

Energies

Energy Value Units
SCF Done: -563.546817457 Eh
Zero-point correction 0.176898 Eh
Thermal correction to Energy 0.190415 Eh
Thermal correction to Enthalpy 0.191359 Eh
Thermal correction to Gibbs Free Energy 0.133081 Eh
Sum of electronic and zero-point Energies -563.369920 Eh
Sum of electronic and thermal Energies -563.356403 Eh
Sum of electronic and thermal Enthalpies -563.355458 Eh
Sum of electronic and thermal Free Energies -563.413737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7147 3.8577 0.2186 4.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9554 -94.9715 -95.9017 10.3180 0.1680 1.7032

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