GENERAL INFO

Title: 000289883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183040
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: -324.374698642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8126 0.1680 0.6676 2.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3800 -60.9850 -64.8553 1.0223 -3.0306 0.1814

JOB |

Energies

Energy Value Units
SCF Done: -324.374674862 Eh
Zero-point correction 0.169265 Eh
Thermal correction to Energy 0.177197 Eh
Thermal correction to Enthalpy 0.178141 Eh
Thermal correction to Gibbs Free Energy 0.135762 Eh
Sum of electronic and zero-point Energies -324.205410 Eh
Sum of electronic and thermal Energies -324.197478 Eh
Sum of electronic and thermal Enthalpies -324.196534 Eh
Sum of electronic and thermal Free Energies -324.238913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8863 -0.1666 0.1613 2.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5373 -61.2116 -63.6164 1.4475 1.3209 -0.7945

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