GENERAL INFO

Title: 000267151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H4Br6N2
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: -648.594377931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -0.0010 -0.3507 0.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8428 -168.8617 -168.2649 -0.4332 0.0948 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -648.594381349 Eh
Zero-point correction 0.124177 Eh
Thermal correction to Energy 0.144924 Eh
Thermal correction to Enthalpy 0.145869 Eh
Thermal correction to Gibbs Free Energy 0.066427 Eh
Sum of electronic and zero-point Energies -648.470204 Eh
Sum of electronic and thermal Energies -648.449457 Eh
Sum of electronic and thermal Enthalpies -648.448513 Eh
Sum of electronic and thermal Free Energies -648.527955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0004 -0.3507 0.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8346 -168.8688 -168.2691 -0.3106 -0.0008 -0.0004

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