GENERAL INFO

Title: 000023555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 N 1 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: -526.267480177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4221 0.2212 0.2640 6.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4882 -81.0462 -72.1359 0.7775 2.0113 -0.9057

JOB |

Energies

Energy Value Units
SCF Done: -526.267536294 Eh
Zero-point correction 0.123029 Eh
Thermal correction to Energy 0.133623 Eh
Thermal correction to Enthalpy 0.134567 Eh
Thermal correction to Gibbs Free Energy 0.084193 Eh
Sum of electronic and zero-point Energies -526.144508 Eh
Sum of electronic and thermal Energies -526.133913 Eh
Sum of electronic and thermal Enthalpies -526.132969 Eh
Sum of electronic and thermal Free Energies -526.183343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2175 -1.6457 -0.0002 6.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1980 -75.2710 -81.0741 7.1586 -0.0108 -0.0204

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