GENERAL INFO

Title: 000069098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 2 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: -312.762380357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.3013 0.0006 0.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4053 -58.3716 -76.3646 -0.0010 0.0001 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -312.762380359 Eh
Zero-point correction 0.095359 Eh
Thermal correction to Energy 0.104057 Eh
Thermal correction to Enthalpy 0.105001 Eh
Thermal correction to Gibbs Free Energy 0.059716 Eh
Sum of electronic and zero-point Energies -312.667021 Eh
Sum of electronic and thermal Energies -312.658324 Eh
Sum of electronic and thermal Enthalpies -312.657379 Eh
Sum of electronic and thermal Free Energies -312.702664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.3013 -0.0006 0.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4053 -58.6640 -76.3646 0.0000 0.0001 -0.0025

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