GENERAL INFO

Title: 000176052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Br 7 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: -626.002870027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4361 0.7121 -0.0002 0.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6714 -171.6883 -180.7642 0.3317 0.0028 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -626.002869597 Eh
Zero-point correction 0.089194 Eh
Thermal correction to Energy 0.109298 Eh
Thermal correction to Enthalpy 0.110242 Eh
Thermal correction to Gibbs Free Energy 0.034000 Eh
Sum of electronic and zero-point Energies -625.913676 Eh
Sum of electronic and thermal Energies -625.893571 Eh
Sum of electronic and thermal Enthalpies -625.892627 Eh
Sum of electronic and thermal Free Energies -625.968869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4472 -0.7051 -0.0002 0.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7451 -171.7065 -180.7640 0.3122 -0.0028 -0.0004

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