GENERAL INFO

Title: 000027914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -376.059417009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8360 -0.0033 -3.3799 3.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4074 -58.9615 -71.5473 -0.0089 -11.0652 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -376.059426257 Eh
Zero-point correction 0.114617 Eh
Thermal correction to Energy 0.122902 Eh
Thermal correction to Enthalpy 0.123846 Eh
Thermal correction to Gibbs Free Energy 0.079744 Eh
Sum of electronic and zero-point Energies -375.944809 Eh
Sum of electronic and thermal Energies -375.936525 Eh
Sum of electronic and thermal Enthalpies -375.935581 Eh
Sum of electronic and thermal Free Energies -375.979682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5071 0.0022 -3.4446 3.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3745 -58.9619 -73.3621 -0.0099 16.0281 0.0063

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