GENERAL INFO

Title: 000082607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52186
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: -504.287047885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9904 1.4699 -0.0022 5.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0592 -61.4476 -75.0824 6.2164 0.0042 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -504.287042464 Eh
Zero-point correction 0.106828 Eh
Thermal correction to Energy 0.116706 Eh
Thermal correction to Enthalpy 0.117650 Eh
Thermal correction to Gibbs Free Energy 0.070148 Eh
Sum of electronic and zero-point Energies -504.180214 Eh
Sum of electronic and thermal Energies -504.170337 Eh
Sum of electronic and thermal Enthalpies -504.169393 Eh
Sum of electronic and thermal Free Energies -504.216895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8356 1.9192 0.0017 5.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3121 -60.2671 -75.0826 -2.5116 0.0064 0.0014

Report data Creative Commons License
This HTML file Creative Commons License