GENERAL INFO

Title: 000012162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 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: -336.811570138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8229 -0.0002 -0.0002 2.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1126 -51.6918 -63.6629 -0.0010 -0.0010 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -336.811570138 Eh
Zero-point correction 0.087048 Eh
Thermal correction to Energy 0.094732 Eh
Thermal correction to Enthalpy 0.095676 Eh
Thermal correction to Gibbs Free Energy 0.053229 Eh
Sum of electronic and zero-point Energies -336.724522 Eh
Sum of electronic and thermal Energies -336.716838 Eh
Sum of electronic and thermal Enthalpies -336.715894 Eh
Sum of electronic and thermal Free Energies -336.758341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8229 0.0001 -0.0002 2.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9415 -51.6918 -63.6629 -0.0006 0.0012 -0.0002

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