GENERAL INFO

Title: 000070132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47335
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: -504.291929541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5109 5.5306 0.0004 5.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0645 -64.4656 -75.0004 -6.2460 -0.0033 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -504.291926015 Eh
Zero-point correction 0.106928 Eh
Thermal correction to Energy 0.116508 Eh
Thermal correction to Enthalpy 0.117453 Eh
Thermal correction to Gibbs Free Energy 0.070666 Eh
Sum of electronic and zero-point Energies -504.184998 Eh
Sum of electronic and thermal Energies -504.175418 Eh
Sum of electronic and thermal Enthalpies -504.174473 Eh
Sum of electronic and thermal Free Energies -504.221260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0848 5.7327 -0.0004 5.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2361 -67.0466 -75.0017 14.5051 -0.0029 0.0033

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