GENERAL INFO

Title: 000238932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4BrNO2
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: -449.077209635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7380 0.8010 0.0001 1.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9853 -65.9914 -67.4216 12.0793 0.0018 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -449.077212584 Eh
Zero-point correction 0.090168 Eh
Thermal correction to Energy 0.098882 Eh
Thermal correction to Enthalpy 0.099827 Eh
Thermal correction to Gibbs Free Energy 0.054575 Eh
Sum of electronic and zero-point Energies -448.987045 Eh
Sum of electronic and thermal Energies -448.978330 Eh
Sum of electronic and thermal Enthalpies -448.977386 Eh
Sum of electronic and thermal Free Energies -449.022638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7323 0.8133 -0.0001 1.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1692 -66.1182 -67.4216 -11.1823 0.0017 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License