GENERAL INFO

Title: 000280554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl4O3
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: -2640.92489540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3033 -0.3359 -3.5092 5.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1121 -152.7310 -154.8861 -5.1201 2.0433 -3.0614

JOB |

Energies

Energy Value Units
SCF Done: -2640.92489824 Eh
Zero-point correction 0.188913 Eh
Thermal correction to Energy 0.210171 Eh
Thermal correction to Enthalpy 0.211115 Eh
Thermal correction to Gibbs Free Energy 0.135856 Eh
Sum of electronic and zero-point Energies -2640.735985 Eh
Sum of electronic and thermal Energies -2640.714728 Eh
Sum of electronic and thermal Enthalpies -2640.713784 Eh
Sum of electronic and thermal Free Energies -2640.789042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1799 -0.5991 3.6213 5.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4623 -153.3604 -154.7929 4.9805 4.6645 3.8353

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