GENERAL INFO

Title: 000095352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 O 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: -398.333690806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9766 1.2594 -0.3455 1.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9374 -64.5835 -67.0792 -2.7532 2.5705 -2.2909

JOB |

Energies

Energy Value Units
SCF Done: -398.333687332 Eh
Zero-point correction 0.147604 Eh
Thermal correction to Energy 0.157655 Eh
Thermal correction to Enthalpy 0.158600 Eh
Thermal correction to Gibbs Free Energy 0.110633 Eh
Sum of electronic and zero-point Energies -398.186083 Eh
Sum of electronic and thermal Energies -398.176032 Eh
Sum of electronic and thermal Enthalpies -398.175088 Eh
Sum of electronic and thermal Free Energies -398.223054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9772 1.1671 -0.5852 1.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0132 -63.1945 -68.1617 4.9468 -0.7416 -1.1123

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