GENERAL INFO

Title: 000016329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Br 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: -475.412276093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4467 1.7863 0.0002 1.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2653 -86.5195 -82.7323 1.7197 0.0003 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -475.412259205 Eh
Zero-point correction 0.167677 Eh
Thermal correction to Energy 0.177586 Eh
Thermal correction to Enthalpy 0.178530 Eh
Thermal correction to Gibbs Free Energy 0.130724 Eh
Sum of electronic and zero-point Energies -475.244582 Eh
Sum of electronic and thermal Energies -475.234673 Eh
Sum of electronic and thermal Enthalpies -475.233729 Eh
Sum of electronic and thermal Free Energies -475.281535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1756 1.8327 0.0002 1.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2202 -83.3857 -82.7335 -3.6748 -0.0006 -0.0026

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