GENERAL INFO

Title: 000275852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9Br
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: -437.317509218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5805 0.0000 -0.8156 2.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0403 -70.8901 -81.3632 0.0002 -4.9282 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -437.317518246 Eh
Zero-point correction 0.163174 Eh
Thermal correction to Energy 0.172229 Eh
Thermal correction to Enthalpy 0.173173 Eh
Thermal correction to Gibbs Free Energy 0.127884 Eh
Sum of electronic and zero-point Energies -437.154344 Eh
Sum of electronic and thermal Energies -437.145289 Eh
Sum of electronic and thermal Enthalpies -437.144345 Eh
Sum of electronic and thermal Free Energies -437.189634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6808 0.0000 0.3719 2.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4871 -70.8907 -79.7269 0.0000 3.2877 0.0000

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