GENERAL INFO

Title: 000096377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Br 3 N 2
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: -494.956447510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7130 -0.2120 -0.0215 3.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1678 -106.7459 -110.3704 4.9495 -0.0776 -0.0441

JOB |

Energies

Energy Value Units
SCF Done: -494.956426567 Eh
Zero-point correction 0.117403 Eh
Thermal correction to Energy 0.130226 Eh
Thermal correction to Enthalpy 0.131170 Eh
Thermal correction to Gibbs Free Energy 0.074524 Eh
Sum of electronic and zero-point Energies -494.839023 Eh
Sum of electronic and thermal Energies -494.826201 Eh
Sum of electronic and thermal Enthalpies -494.825256 Eh
Sum of electronic and thermal Free Energies -494.881903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7040 0.3324 -0.0079 3.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7360 -106.4942 -110.3700 5.2775 0.0201 0.0032

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