GENERAL INFO

Title: 000053471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Br 1 N 1 O 3
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: -718.101082013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1876 0.8942 -4.7700 4.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4922 -93.4051 -105.9524 -13.3376 -6.6224 -0.4916

JOB |

Energies

Energy Value Units
SCF Done: -718.101041382 Eh
Zero-point correction 0.188846 Eh
Thermal correction to Energy 0.203783 Eh
Thermal correction to Enthalpy 0.204728 Eh
Thermal correction to Gibbs Free Energy 0.145511 Eh
Sum of electronic and zero-point Energies -717.912196 Eh
Sum of electronic and thermal Energies -717.897258 Eh
Sum of electronic and thermal Enthalpies -717.896314 Eh
Sum of electronic and thermal Free Energies -717.955531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7450 1.7946 -4.6029 4.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6484 -88.2548 -106.4907 -6.7625 -12.1117 1.6242

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