GENERAL INFO

Title: 000258744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5Br4N
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: -567.869334462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1933 -0.0001 1.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5611 -129.1727 -140.1401 0.0000 0.0000 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -567.869334461 Eh
Zero-point correction 0.133324 Eh
Thermal correction to Energy 0.148722 Eh
Thermal correction to Enthalpy 0.149666 Eh
Thermal correction to Gibbs Free Energy 0.086432 Eh
Sum of electronic and zero-point Energies -567.736010 Eh
Sum of electronic and thermal Energies -567.720613 Eh
Sum of electronic and thermal Enthalpies -567.719669 Eh
Sum of electronic and thermal Free Energies -567.782903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1933 -0.0001 1.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5611 -129.4432 -140.1401 0.0000 0.0000 -0.0008

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