GENERAL INFO

Title: 000073807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -659.945453955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8722 1.8617 -0.6491 2.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0135 -93.2733 -107.6231 -17.8414 0.7460 -0.0417

JOB |

Energies

Energy Value Units
SCF Done: -659.945482122 Eh
Zero-point correction 0.182507 Eh
Thermal correction to Energy 0.195913 Eh
Thermal correction to Enthalpy 0.196857 Eh
Thermal correction to Gibbs Free Energy 0.140017 Eh
Sum of electronic and zero-point Energies -659.762975 Eh
Sum of electronic and thermal Energies -659.749569 Eh
Sum of electronic and thermal Enthalpies -659.748625 Eh
Sum of electronic and thermal Free Energies -659.805465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3290 1.4032 -0.0501 2.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3076 -82.8335 -107.3040 17.2849 0.3280 -0.0697

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