GENERAL INFO

Title: 000282275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Br4O4
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: -854.672379553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4839 -0.0892 -0.3289 2.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4196 -173.8738 -156.3131 1.5303 9.9606 7.9981

JOB |

Energies

Energy Value Units
SCF Done: -854.672405504 Eh
Zero-point correction 0.200863 Eh
Thermal correction to Energy 0.222929 Eh
Thermal correction to Enthalpy 0.223873 Eh
Thermal correction to Gibbs Free Energy 0.147665 Eh
Sum of electronic and zero-point Energies -854.471542 Eh
Sum of electronic and thermal Energies -854.449476 Eh
Sum of electronic and thermal Enthalpies -854.448532 Eh
Sum of electronic and thermal Free Energies -854.524741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0658 2.1414 -1.3029 2.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8018 -134.4163 -159.7286 1.7853 4.4422 -4.4122

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