GENERAL INFO

Title: 000063369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Br 1 N 2 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: -814.580820532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4786 2.0935 -0.8994 2.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3970 -130.4170 -120.3801 7.6406 -7.0747 -1.9885

JOB |

Energies

Energy Value Units
SCF Done: -814.580877199 Eh
Zero-point correction 0.248772 Eh
Thermal correction to Energy 0.266287 Eh
Thermal correction to Enthalpy 0.267231 Eh
Thermal correction to Gibbs Free Energy 0.201649 Eh
Sum of electronic and zero-point Energies -814.332105 Eh
Sum of electronic and thermal Energies -814.314590 Eh
Sum of electronic and thermal Enthalpies -814.313646 Eh
Sum of electronic and thermal Free Energies -814.379228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7241 2.1721 -0.4209 2.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1083 -122.2498 -124.9344 -9.0275 -2.2343 6.7739

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