GENERAL INFO

Title: 000221178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20Cl6O4
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: -3719.29100926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5653 1.3328 -1.0507 5.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4594 -196.0071 -208.8218 3.7122 0.3817 2.4977

JOB |

Energies

Energy Value Units
SCF Done: -3719.29096285 Eh
Zero-point correction 0.340641 Eh
Thermal correction to Energy 0.370712 Eh
Thermal correction to Enthalpy 0.371656 Eh
Thermal correction to Gibbs Free Energy 0.276317 Eh
Sum of electronic and zero-point Energies -3718.950322 Eh
Sum of electronic and thermal Energies -3718.920251 Eh
Sum of electronic and thermal Enthalpies -3718.919307 Eh
Sum of electronic and thermal Free Energies -3719.014646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5398 1.6034 0.7726 5.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2272 -196.1696 -209.0263 -2.8488 -0.4234 -1.7976

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