GENERAL INFO

Title: 000193338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -566.830871826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6990 -0.4477 0.2683 0.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0042 -78.8628 -85.9089 -8.6867 -2.5192 5.0583

JOB |

Energies

Energy Value Units
SCF Done: -566.830869823 Eh
Zero-point correction 0.174314 Eh
Thermal correction to Energy 0.187539 Eh
Thermal correction to Enthalpy 0.188484 Eh
Thermal correction to Gibbs Free Energy 0.131832 Eh
Sum of electronic and zero-point Energies -566.656556 Eh
Sum of electronic and thermal Energies -566.643330 Eh
Sum of electronic and thermal Enthalpies -566.642386 Eh
Sum of electronic and thermal Free Energies -566.699038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4469 0.7192 -0.2105 0.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7641 -74.5184 -84.2583 4.4788 1.4323 6.6288

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