GENERAL INFO

Title: 000219322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrClNO
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: -911.829583363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3551 -1.9431 0.0972 2.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9614 -84.4263 -88.6479 -0.9657 0.0431 -0.2857

JOB |

Energies

Energy Value Units
SCF Done: -911.829591298 Eh
Zero-point correction 0.133601 Eh
Thermal correction to Energy 0.145093 Eh
Thermal correction to Enthalpy 0.146037 Eh
Thermal correction to Gibbs Free Energy 0.093035 Eh
Sum of electronic and zero-point Energies -911.695991 Eh
Sum of electronic and thermal Energies -911.684498 Eh
Sum of electronic and thermal Enthalpies -911.683554 Eh
Sum of electronic and thermal Free Energies -911.736556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7458 -1.6045 0.0070 2.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3929 -85.5807 -88.6735 1.0396 0.0268 -0.0035

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