GENERAL INFO

Title: 000062526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 2 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: -655.687693594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4155 0.0056 -1.5948 4.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8280 -104.8828 -118.0877 -0.0014 -0.7245 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -655.687693893 Eh
Zero-point correction 0.172044 Eh
Thermal correction to Energy 0.189177 Eh
Thermal correction to Enthalpy 0.190121 Eh
Thermal correction to Gibbs Free Energy 0.120870 Eh
Sum of electronic and zero-point Energies -655.515650 Eh
Sum of electronic and thermal Energies -655.498517 Eh
Sum of electronic and thermal Enthalpies -655.497573 Eh
Sum of electronic and thermal Free Energies -655.566824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3684 0.0295 -1.7193 4.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1821 -104.8847 -118.5809 0.0691 -1.6751 0.0613

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