GENERAL INFO

Title: 000274875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Br3N
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: -555.091561677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5065 2.9977 -0.0007 3.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7197 -109.8204 -125.8637 -4.3378 0.0007 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -555.091608321 Eh
Zero-point correction 0.143508 Eh
Thermal correction to Energy 0.157247 Eh
Thermal correction to Enthalpy 0.158191 Eh
Thermal correction to Gibbs Free Energy 0.099773 Eh
Sum of electronic and zero-point Energies -554.948100 Eh
Sum of electronic and thermal Energies -554.934361 Eh
Sum of electronic and thermal Enthalpies -554.933417 Eh
Sum of electronic and thermal Free Energies -554.991836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0677 -3.0406 0.0007 3.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5485 -107.0389 -125.8632 2.4738 -0.0004 -0.0037

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