GENERAL INFO

Title: 000268951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Br2N
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: -466.175063753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5515 0.1483 -0.0002 1.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0231 -91.8037 -97.3760 3.6971 0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -466.175096899 Eh
Zero-point correction 0.139818 Eh
Thermal correction to Energy 0.151350 Eh
Thermal correction to Enthalpy 0.152294 Eh
Thermal correction to Gibbs Free Energy 0.100502 Eh
Sum of electronic and zero-point Energies -466.035279 Eh
Sum of electronic and thermal Energies -466.023747 Eh
Sum of electronic and thermal Enthalpies -466.022803 Eh
Sum of electronic and thermal Free Energies -466.074595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5489 -0.1726 0.0002 1.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7430 -90.1005 -97.3779 -4.6604 0.0007 0.0002

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