GENERAL INFO

Title: 000244793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148945
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: -463.052844739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6724 -0.5323 0.7406 2.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9198 -91.0528 -89.4898 3.8094 -4.3801 1.9750

JOB |

Energies

Energy Value Units
SCF Done: -463.052810425 Eh
Zero-point correction 0.102557 Eh
Thermal correction to Energy 0.113482 Eh
Thermal correction to Enthalpy 0.114426 Eh
Thermal correction to Gibbs Free Energy 0.062530 Eh
Sum of electronic and zero-point Energies -462.950254 Eh
Sum of electronic and thermal Energies -462.939328 Eh
Sum of electronic and thermal Enthalpies -462.938384 Eh
Sum of electronic and thermal Free Energies -462.990280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6185 2.6976 0.5597 2.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9911 -67.0376 -92.8031 -6.1633 -2.6010 3.3169

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