GENERAL INFO

Title: 000036863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Br 1 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: -720.265700158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9169 3.0053 0.3295 4.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9751 -101.5660 -113.4638 4.0933 0.9146 -0.1249

JOB |

Energies

Energy Value Units
SCF Done: -720.265694515 Eh
Zero-point correction 0.220078 Eh
Thermal correction to Energy 0.236209 Eh
Thermal correction to Enthalpy 0.237153 Eh
Thermal correction to Gibbs Free Energy 0.172966 Eh
Sum of electronic and zero-point Energies -720.045616 Eh
Sum of electronic and thermal Energies -720.029486 Eh
Sum of electronic and thermal Enthalpies -720.028542 Eh
Sum of electronic and thermal Free Energies -720.092728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0701 2.7967 0.3057 4.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6718 -101.6655 -113.4501 6.9330 1.1398 -0.2893

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