GENERAL INFO

Title: 000012885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 3 N 1
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: -594.344885563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8229 -0.4468 -0.0003 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5329 -117.7355 -132.2195 -4.2549 -0.0021 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -594.344895909 Eh
Zero-point correction 0.171100 Eh
Thermal correction to Energy 0.186397 Eh
Thermal correction to Enthalpy 0.187341 Eh
Thermal correction to Gibbs Free Energy 0.125944 Eh
Sum of electronic and zero-point Energies -594.173796 Eh
Sum of electronic and thermal Energies -594.158499 Eh
Sum of electronic and thermal Enthalpies -594.157555 Eh
Sum of electronic and thermal Free Energies -594.218952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7920 0.6087 0.0003 2.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8015 -117.4030 -132.2198 3.4958 0.0019 0.0005

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