GENERAL INFO

Title: 000228957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19Cl6NO2
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: -3623.11106204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2820 -0.1800 -0.6966 2.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3759 -207.3235 -192.8046 -3.9573 -1.7399 -7.9620

JOB |

Energies

Energy Value Units
SCF Done: -3623.11102499 Eh
Zero-point correction 0.328372 Eh
Thermal correction to Energy 0.356753 Eh
Thermal correction to Enthalpy 0.357697 Eh
Thermal correction to Gibbs Free Energy 0.265875 Eh
Sum of electronic and zero-point Energies -3622.782653 Eh
Sum of electronic and thermal Energies -3622.754272 Eh
Sum of electronic and thermal Enthalpies -3622.753328 Eh
Sum of electronic and thermal Free Energies -3622.845150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2633 0.2480 -0.7353 2.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0248 -207.7849 -191.9809 -4.6680 2.2092 7.1438

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