GENERAL INFO

Title: 000068504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43444
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: -323.199909472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0326 0.1359 -0.0001 3.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0761 -56.9263 -66.7792 1.2980 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -323.199885872 Eh
Zero-point correction 0.142831 Eh
Thermal correction to Energy 0.152172 Eh
Thermal correction to Enthalpy 0.153116 Eh
Thermal correction to Gibbs Free Energy 0.107342 Eh
Sum of electronic and zero-point Energies -323.057055 Eh
Sum of electronic and thermal Energies -323.047714 Eh
Sum of electronic and thermal Enthalpies -323.046770 Eh
Sum of electronic and thermal Free Energies -323.092543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0350 0.0538 0.0001 3.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2975 -56.8017 -66.7788 -0.6525 -0.0002 0.0000

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