GENERAL INFO

Title: 000257915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Br2N2
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: -597.518940293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0068 0.0000 0.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1657 -116.4473 -108.0813 0.0010 -18.0842 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -597.518955795 Eh
Zero-point correction 0.166333 Eh
Thermal correction to Energy 0.180441 Eh
Thermal correction to Enthalpy 0.181386 Eh
Thermal correction to Gibbs Free Energy 0.121177 Eh
Sum of electronic and zero-point Energies -597.352623 Eh
Sum of electronic and thermal Energies -597.338514 Eh
Sum of electronic and thermal Enthalpies -597.337570 Eh
Sum of electronic and thermal Free Energies -597.397779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0068 0.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6168 -93.6201 -116.4527 16.1671 0.0001 0.0001

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