GENERAL INFO

Title: 000012274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -273.489477780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -4.3158 -0.0003 4.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1335 -61.6671 -66.9110 0.0001 0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -273.489477782 Eh
Zero-point correction 0.066403 Eh
Thermal correction to Energy 0.073624 Eh
Thermal correction to Enthalpy 0.074568 Eh
Thermal correction to Gibbs Free Energy 0.031979 Eh
Sum of electronic and zero-point Energies -273.423074 Eh
Sum of electronic and thermal Energies -273.415853 Eh
Sum of electronic and thermal Enthalpies -273.414909 Eh
Sum of electronic and thermal Free Energies -273.457498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.3158 0.0003 4.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1335 -56.0565 -66.9110 -0.0002 0.0002 -0.0006

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