GENERAL INFO

Title: 000259403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Br2ClO2
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: -1062.21087267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0161 -1.0165 -0.8738 2.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2770 -123.2108 -119.6051 -5.6880 -7.2962 5.1360

JOB |

Energies

Energy Value Units
SCF Done: -1062.21089009 Eh
Zero-point correction 0.193811 Eh
Thermal correction to Energy 0.211326 Eh
Thermal correction to Enthalpy 0.212270 Eh
Thermal correction to Gibbs Free Energy 0.143361 Eh
Sum of electronic and zero-point Energies -1062.017079 Eh
Sum of electronic and thermal Energies -1061.999564 Eh
Sum of electronic and thermal Enthalpies -1061.998620 Eh
Sum of electronic and thermal Free Energies -1062.067529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9894 -0.3795 1.3254 2.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6297 -126.7883 -115.7499 0.9919 -9.2872 -0.3383

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