GENERAL INFO

Title: 000242287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl4O3
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: -2643.30667487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5310 -1.1433 -0.2739 1.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4786 -166.9161 -151.1552 -0.6825 11.2837 3.2839

JOB |

Energies

Energy Value Units
SCF Done: -2643.30662938 Eh
Zero-point correction 0.235304 Eh
Thermal correction to Energy 0.256944 Eh
Thermal correction to Enthalpy 0.257888 Eh
Thermal correction to Gibbs Free Energy 0.179570 Eh
Sum of electronic and zero-point Energies -2643.071325 Eh
Sum of electronic and thermal Energies -2643.049686 Eh
Sum of electronic and thermal Enthalpies -2643.048742 Eh
Sum of electronic and thermal Free Energies -2643.127060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5149 0.9162 0.7476 1.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4442 -166.0928 -147.8939 3.6788 -6.3953 -4.2639

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