GENERAL INFO

Title: 000270455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16Cl4O4
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: -2720.86434234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1856 1.5382 -1.8587 3.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7132 -151.2728 -173.3714 3.5441 3.1938 -0.2485

JOB |

Energies

Energy Value Units
SCF Done: -2720.86433775 Eh
Zero-point correction 0.281479 Eh
Thermal correction to Energy 0.306834 Eh
Thermal correction to Enthalpy 0.307778 Eh
Thermal correction to Gibbs Free Energy 0.222578 Eh
Sum of electronic and zero-point Energies -2720.582859 Eh
Sum of electronic and thermal Energies -2720.557503 Eh
Sum of electronic and thermal Enthalpies -2720.556559 Eh
Sum of electronic and thermal Free Energies -2720.641759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0700 -0.3796 2.5302 3.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7545 -158.2346 -166.7232 -5.3494 -0.6380 -11.3385

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