GENERAL INFO

Title: 000127471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Br 1 N 2 O 6
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: -998.692545618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0227 0.1586 -0.0645 2.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0238 -128.9488 -124.1143 38.9539 -13.8168 2.7489

JOB |

Energies

Energy Value Units
SCF Done: -998.692509548 Eh
Zero-point correction 0.214897 Eh
Thermal correction to Energy 0.235646 Eh
Thermal correction to Enthalpy 0.236591 Eh
Thermal correction to Gibbs Free Energy 0.159326 Eh
Sum of electronic and zero-point Energies -998.477612 Eh
Sum of electronic and thermal Energies -998.456863 Eh
Sum of electronic and thermal Enthalpies -998.455919 Eh
Sum of electronic and thermal Free Energies -998.533184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9963 -0.3666 0.0243 2.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1873 -138.2498 -122.9335 41.2655 0.0442 0.0148

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