GENERAL INFO

Title: 000094107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1 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: -772.127496555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1248 6.3686 0.2525 8.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0777 -111.8874 -106.8820 -10.8648 -0.3204 -0.4032

JOB |

Energies

Energy Value Units
SCF Done: -772.127472339 Eh
Zero-point correction 0.184171 Eh
Thermal correction to Energy 0.198286 Eh
Thermal correction to Enthalpy 0.199230 Eh
Thermal correction to Gibbs Free Energy 0.141805 Eh
Sum of electronic and zero-point Energies -771.943301 Eh
Sum of electronic and thermal Energies -771.929186 Eh
Sum of electronic and thermal Enthalpies -771.928242 Eh
Sum of electronic and thermal Free Energies -771.985668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2288 5.2871 -0.3744 8.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0614 -106.6318 -106.8928 6.7862 -0.1923 0.3490

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