GENERAL INFO

Title: 000119460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -397.090445763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3648 -1.9040 -1.2564 2.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6088 -61.4306 -70.0882 -4.5750 -5.4084 -3.7960

JOB |

Energies

Energy Value Units
SCF Done: -397.090411804 Eh
Zero-point correction 0.125368 Eh
Thermal correction to Energy 0.134326 Eh
Thermal correction to Enthalpy 0.135270 Eh
Thermal correction to Gibbs Free Energy 0.089509 Eh
Sum of electronic and zero-point Energies -396.965044 Eh
Sum of electronic and thermal Energies -396.956086 Eh
Sum of electronic and thermal Enthalpies -396.955141 Eh
Sum of electronic and thermal Free Energies -397.000903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3981 1.5399 1.6554 2.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5801 -60.6278 -70.8358 5.7936 7.8522 -1.9658

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