GENERAL INFO

Title: 000069107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 2 N 1 O 1
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: -387.898038305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2217 1.5142 -0.0015 4.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6297 -74.8278 -81.5616 4.9620 0.0062 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -387.898038009 Eh
Zero-point correction 0.098166 Eh
Thermal correction to Energy 0.108482 Eh
Thermal correction to Enthalpy 0.109426 Eh
Thermal correction to Gibbs Free Energy 0.060788 Eh
Sum of electronic and zero-point Energies -387.799872 Eh
Sum of electronic and thermal Energies -387.789556 Eh
Sum of electronic and thermal Enthalpies -387.788612 Eh
Sum of electronic and thermal Free Energies -387.837250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5015 4.2262 0.0015 4.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8548 -56.8336 -81.5616 4.2239 0.0004 0.0070

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