GENERAL INFO

Title: 000287179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10Br2O4
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: -637.794232363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9239 -0.0005 -0.0020 2.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4216 -84.6446 -111.1546 0.0017 -0.0228 0.3850

JOB |

Energies

Energy Value Units
SCF Done: -637.794234312 Eh
Zero-point correction 0.174645 Eh
Thermal correction to Energy 0.189153 Eh
Thermal correction to Enthalpy 0.190097 Eh
Thermal correction to Gibbs Free Energy 0.129494 Eh
Sum of electronic and zero-point Energies -637.619589 Eh
Sum of electronic and thermal Energies -637.605081 Eh
Sum of electronic and thermal Enthalpies -637.604137 Eh
Sum of electronic and thermal Free Energies -637.664740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9237 -0.0003 -0.0016 2.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4945 -92.9350 -102.8628 0.0100 -0.0193 12.2962

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