GENERAL INFO

Title: 000221351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl4O2
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: -2646.71796891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3892 0.4977 0.1857 4.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0131 -160.4876 -164.6218 6.9705 3.2054 -7.8119

JOB |

Energies

Energy Value Units
SCF Done: -2646.71796870 Eh
Zero-point correction 0.285231 Eh
Thermal correction to Energy 0.309617 Eh
Thermal correction to Enthalpy 0.310562 Eh
Thermal correction to Gibbs Free Energy 0.230222 Eh
Sum of electronic and zero-point Energies -2646.432737 Eh
Sum of electronic and thermal Energies -2646.408351 Eh
Sum of electronic and thermal Enthalpies -2646.407407 Eh
Sum of electronic and thermal Free Energies -2646.487747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3670 -0.6735 -0.1425 4.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5584 -163.0402 -162.5869 -7.2551 -2.5378 -8.2714

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