GENERAL INFO

Title: 000007973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5668
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: -260.711236797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5288 2.0773 0.0000 4.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4341 -47.1428 -52.6019 2.4572 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -260.711237219 Eh
Zero-point correction 0.076755 Eh
Thermal correction to Energy 0.082513 Eh
Thermal correction to Enthalpy 0.083457 Eh
Thermal correction to Gibbs Free Energy 0.045707 Eh
Sum of electronic and zero-point Energies -260.634483 Eh
Sum of electronic and thermal Energies -260.628724 Eh
Sum of electronic and thermal Enthalpies -260.627780 Eh
Sum of electronic and thermal Free Energies -260.665530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5166 2.0978 0.0000 4.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2235 -47.2274 -52.6019 -0.3635 0.0002 -0.0001

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