GENERAL INFO

Title: 000017404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -731.855067005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6562 3.3575 0.3142 4.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3503 -123.7401 -128.5193 -1.5316 0.0663 0.7981

JOB |

Energies

Energy Value Units
SCF Done: -731.855055647 Eh
Zero-point correction 0.188103 Eh
Thermal correction to Energy 0.204101 Eh
Thermal correction to Enthalpy 0.205046 Eh
Thermal correction to Gibbs Free Energy 0.140580 Eh
Sum of electronic and zero-point Energies -731.666952 Eh
Sum of electronic and thermal Energies -731.650954 Eh
Sum of electronic and thermal Enthalpies -731.650010 Eh
Sum of electronic and thermal Free Energies -731.714475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6121 3.4191 0.0317 4.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9813 -125.1315 -128.6179 2.2521 0.0626 0.3358

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