GENERAL INFO

Title: 000053480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -414.103245691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4761 0.1939 0.0017 3.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1105 -62.2052 -77.0096 -2.9940 -0.0716 0.3307

JOB |

Energies

Energy Value Units
SCF Done: -414.103236617 Eh
Zero-point correction 0.119764 Eh
Thermal correction to Energy 0.129805 Eh
Thermal correction to Enthalpy 0.130749 Eh
Thermal correction to Gibbs Free Energy 0.082305 Eh
Sum of electronic and zero-point Energies -413.983472 Eh
Sum of electronic and thermal Energies -413.973432 Eh
Sum of electronic and thermal Enthalpies -413.972488 Eh
Sum of electronic and thermal Free Energies -414.020932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4808 -0.0777 -0.0002 3.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3325 -62.0526 -77.0170 1.8107 0.0057 -0.0018

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