GENERAL INFO

Title: 000108025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 1 N 2 O 2
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: -504.380173676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0546 -4.2879 -0.1751 4.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5524 -67.8144 -74.6123 -3.6342 -0.0701 0.2008

JOB |

Energies

Energy Value Units
SCF Done: -504.380173898 Eh
Zero-point correction 0.107553 Eh
Thermal correction to Energy 0.117661 Eh
Thermal correction to Enthalpy 0.118606 Eh
Thermal correction to Gibbs Free Energy 0.069489 Eh
Sum of electronic and zero-point Energies -504.272621 Eh
Sum of electronic and thermal Energies -504.262513 Eh
Sum of electronic and thermal Enthalpies -504.261568 Eh
Sum of electronic and thermal Free Energies -504.310685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -4.2918 -0.0048 4.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4584 -68.1611 -74.6172 1.2907 0.0178 -0.0018

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