GENERAL INFO

Title: 000287337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184910
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: -324.357182990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0535 -0.2330 0.0310 3.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2431 -59.8980 -66.7211 0.7860 0.0135 0.5722

JOB |

Energies

Energy Value Units
SCF Done: -324.357205668 Eh
Zero-point correction 0.166709 Eh
Thermal correction to Energy 0.175918 Eh
Thermal correction to Enthalpy 0.176862 Eh
Thermal correction to Gibbs Free Energy 0.131027 Eh
Sum of electronic and zero-point Energies -324.190497 Eh
Sum of electronic and thermal Energies -324.181288 Eh
Sum of electronic and thermal Enthalpies -324.180344 Eh
Sum of electronic and thermal Free Energies -324.226178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0576 -0.1731 0.0102 3.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8101 -59.8701 -66.7301 -0.4191 0.0882 -0.5123

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