GENERAL INFO

Title: 000065592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 1 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: -528.538833817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0395 -3.5768 0.0008 3.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3786 -82.7682 -88.4812 -3.7285 0.0016 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -528.538840277 Eh
Zero-point correction 0.153868 Eh
Thermal correction to Energy 0.165021 Eh
Thermal correction to Enthalpy 0.165965 Eh
Thermal correction to Gibbs Free Energy 0.116224 Eh
Sum of electronic and zero-point Energies -528.384973 Eh
Sum of electronic and thermal Energies -528.373820 Eh
Sum of electronic and thermal Enthalpies -528.372875 Eh
Sum of electronic and thermal Free Energies -528.422617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4442 3.4335 0.0008 3.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9627 -83.6155 -88.4794 -5.6242 -0.0025 0.0014

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