GENERAL INFO

Title: 000014268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -260.708999642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7912 0.0000 0.0000 0.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5892 -41.4162 -52.5695 -0.0010 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -260.708999643 Eh
Zero-point correction 0.076790 Eh
Thermal correction to Energy 0.082533 Eh
Thermal correction to Enthalpy 0.083477 Eh
Thermal correction to Gibbs Free Energy 0.045757 Eh
Sum of electronic and zero-point Energies -260.632209 Eh
Sum of electronic and thermal Energies -260.626466 Eh
Sum of electronic and thermal Enthalpies -260.625522 Eh
Sum of electronic and thermal Free Energies -260.663243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7912 0.0000 0.0000 0.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2563 -41.4162 -52.5695 -0.0002 -0.0001 -0.0001

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