GENERAL INFO

Title: 000256437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Br2N2
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: -636.858231803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9983 -1.0211 -0.0486 3.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8688 -111.1148 -125.2021 -1.4981 0.0225 0.0186

JOB |

Energies

Energy Value Units
SCF Done: -636.858234321 Eh
Zero-point correction 0.197354 Eh
Thermal correction to Energy 0.212793 Eh
Thermal correction to Enthalpy 0.213737 Eh
Thermal correction to Gibbs Free Energy 0.153744 Eh
Sum of electronic and zero-point Energies -636.660880 Eh
Sum of electronic and thermal Energies -636.645441 Eh
Sum of electronic and thermal Enthalpies -636.644497 Eh
Sum of electronic and thermal Free Energies -636.704490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0853 0.7165 -0.0497 3.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0478 -110.7849 -125.2020 -4.1721 -0.0891 -0.0091

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