GENERAL INFO

Title: 000244794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Br2NO2
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: -463.046116818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1351 0.8594 -0.3805 3.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2411 -94.6082 -81.1640 -1.4771 -4.6219 0.0857

JOB |

Energies

Energy Value Units
SCF Done: -463.046098126 Eh
Zero-point correction 0.102462 Eh
Thermal correction to Energy 0.113390 Eh
Thermal correction to Enthalpy 0.114334 Eh
Thermal correction to Gibbs Free Energy 0.062144 Eh
Sum of electronic and zero-point Energies -462.943636 Eh
Sum of electronic and thermal Energies -462.932708 Eh
Sum of electronic and thermal Enthalpies -462.931764 Eh
Sum of electronic and thermal Free Energies -462.983955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1299 -0.9039 -0.3128 3.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3028 -86.6547 -88.9506 -0.4887 4.0186 -6.5386

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