GENERAL INFO

Title: 000283711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17Cl3O3
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: -2490.75047607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9514 -1.7769 0.2896 5.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6218 -190.8460 -189.7995 -9.6052 -0.7058 0.2111

JOB |

Energies

Energy Value Units
SCF Done: -2490.75046867 Eh
Zero-point correction 0.333070 Eh
Thermal correction to Energy 0.360840 Eh
Thermal correction to Enthalpy 0.361784 Eh
Thermal correction to Gibbs Free Energy 0.272269 Eh
Sum of electronic and zero-point Energies -2490.417399 Eh
Sum of electronic and thermal Energies -2490.389629 Eh
Sum of electronic and thermal Enthalpies -2490.388685 Eh
Sum of electronic and thermal Free Energies -2490.478200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8938 -1.2548 1.4949 5.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5880 -189.9248 -189.7848 -9.4419 6.6688 -0.0742

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