GENERAL INFO

Title: 000270689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrF2NO
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: -650.767343084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9506 3.2238 0.0055 3.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6015 -89.0794 -84.1212 -13.3511 -0.0248 -0.0196

JOB |

Energies

Energy Value Units
SCF Done: -650.767338175 Eh
Zero-point correction 0.125512 Eh
Thermal correction to Energy 0.137192 Eh
Thermal correction to Enthalpy 0.138136 Eh
Thermal correction to Gibbs Free Energy 0.086222 Eh
Sum of electronic and zero-point Energies -650.641827 Eh
Sum of electronic and thermal Energies -650.630146 Eh
Sum of electronic and thermal Enthalpies -650.629202 Eh
Sum of electronic and thermal Free Energies -650.681117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0875 -3.6075 0.0000 3.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1673 -86.5524 -84.1204 14.3908 -0.0001 0.0000

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