GENERAL INFO

Title: 000287334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11Br
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: -324.308179409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4210 0.0010 -0.4124 1.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2412 -64.1286 -62.5124 -0.0021 -2.3941 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -324.308179242 Eh
Zero-point correction 0.167634 Eh
Thermal correction to Energy 0.176809 Eh
Thermal correction to Enthalpy 0.177753 Eh
Thermal correction to Gibbs Free Energy 0.131782 Eh
Sum of electronic and zero-point Energies -324.140546 Eh
Sum of electronic and thermal Energies -324.131370 Eh
Sum of electronic and thermal Enthalpies -324.130426 Eh
Sum of electronic and thermal Free Energies -324.176397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4637 0.0007 0.2205 1.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4955 -64.1284 -63.0772 0.0094 -2.7078 -0.0025

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