GENERAL INFO

Title: 000257923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Br2N2
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: -598.733946454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.0095 -4.1933 4.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6670 -103.5412 -109.2128 -7.9314 0.0091 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -598.733943796 Eh
Zero-point correction 0.190115 Eh
Thermal correction to Energy 0.205149 Eh
Thermal correction to Enthalpy 0.206094 Eh
Thermal correction to Gibbs Free Energy 0.142684 Eh
Sum of electronic and zero-point Energies -598.543828 Eh
Sum of electronic and thermal Energies -598.528794 Eh
Sum of electronic and thermal Enthalpies -598.527850 Eh
Sum of electronic and thermal Free Energies -598.591260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 4.1933 0.0018 4.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8988 -103.7441 -103.3094 0.0136 -7.3978 -0.0036

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