GENERAL INFO

Title: 000268338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6BrNO
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: -489.314782237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7292 0.8161 -0.0002 5.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8924 -68.9919 -82.1553 -7.0582 0.0010 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -489.314797963 Eh
Zero-point correction 0.127787 Eh
Thermal correction to Energy 0.137196 Eh
Thermal correction to Enthalpy 0.138140 Eh
Thermal correction to Gibbs Free Energy 0.091826 Eh
Sum of electronic and zero-point Energies -489.187011 Eh
Sum of electronic and thermal Energies -489.177602 Eh
Sum of electronic and thermal Enthalpies -489.176658 Eh
Sum of electronic and thermal Free Energies -489.222972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4469 -1.9528 0.0002 5.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9830 -73.0731 -82.1561 8.8062 -0.0002 0.0025

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