GENERAL INFO

Title: 000052309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Br 2 N 2 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: -899.059502809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7122 2.2904 3.3009 6.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8831 -132.5388 -143.8305 2.7386 12.9268 -3.2768

JOB |

Energies

Energy Value Units
SCF Done: -899.059505986 Eh
Zero-point correction 0.191197 Eh
Thermal correction to Energy 0.209480 Eh
Thermal correction to Enthalpy 0.210425 Eh
Thermal correction to Gibbs Free Energy 0.142036 Eh
Sum of electronic and zero-point Energies -898.868309 Eh
Sum of electronic and thermal Energies -898.850026 Eh
Sum of electronic and thermal Enthalpies -898.849081 Eh
Sum of electronic and thermal Free Energies -898.917470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9454 2.1306 -3.0575 6.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4187 -132.7676 -145.4281 -2.8413 10.3044 4.3242

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