GENERAL INFO

Title: 000023475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -362.444445031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0132 1.9411 0.0000 1.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1217 -69.5015 -73.6306 -0.5588 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -362.444466905 Eh
Zero-point correction 0.171692 Eh
Thermal correction to Energy 0.182015 Eh
Thermal correction to Enthalpy 0.182959 Eh
Thermal correction to Gibbs Free Energy 0.134198 Eh
Sum of electronic and zero-point Energies -362.272775 Eh
Sum of electronic and thermal Energies -362.262452 Eh
Sum of electronic and thermal Enthalpies -362.261508 Eh
Sum of electronic and thermal Free Energies -362.310269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8447 0.6030 0.0000 1.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5246 -62.1095 -73.6297 -0.6871 0.0001 -0.0005

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