GENERAL INFO

Title: 000025769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -580.374449484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7120 1.6044 -0.6785 7.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8914 -79.8338 -83.5685 1.1618 0.0979 5.4326

JOB |

Energies

Energy Value Units
SCF Done: -580.374455578 Eh
Zero-point correction 0.116736 Eh
Thermal correction to Energy 0.127591 Eh
Thermal correction to Enthalpy 0.128535 Eh
Thermal correction to Gibbs Free Energy 0.078009 Eh
Sum of electronic and zero-point Energies -580.257719 Eh
Sum of electronic and thermal Energies -580.246865 Eh
Sum of electronic and thermal Enthalpies -580.245921 Eh
Sum of electronic and thermal Free Energies -580.296447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2487 -3.1377 -0.3472 7.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9949 -87.1087 -80.1964 5.1271 -0.7441 -5.8523

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