GENERAL INFO

Title: 000006992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -323.202609723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0513 -0.6592 -1.6454 2.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4554 -57.2494 -65.6229 -1.9717 -5.9717 -1.8029

JOB |

Energies

Energy Value Units
SCF Done: -323.202673676 Eh
Zero-point correction 0.144444 Eh
Thermal correction to Energy 0.153200 Eh
Thermal correction to Enthalpy 0.154144 Eh
Thermal correction to Gibbs Free Energy 0.109237 Eh
Sum of electronic and zero-point Energies -323.058230 Eh
Sum of electronic and thermal Energies -323.049474 Eh
Sum of electronic and thermal Enthalpies -323.048530 Eh
Sum of electronic and thermal Free Energies -323.093437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3269 0.4553 1.3150 2.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7715 -56.9635 -63.5568 0.6845 4.0960 -1.0755

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