GENERAL INFO

Title: 000252789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H5Cl7O3
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: -3980.97717942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9695 -1.7091 2.3886 3.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5954 -183.8375 -187.1803 1.4733 -3.2446 -0.4070

JOB |

Energies

Energy Value Units
SCF Done: -3980.97719152 Eh
Zero-point correction 0.154834 Eh
Thermal correction to Energy 0.178655 Eh
Thermal correction to Enthalpy 0.179600 Eh
Thermal correction to Gibbs Free Energy 0.094778 Eh
Sum of electronic and zero-point Energies -3980.822357 Eh
Sum of electronic and thermal Energies -3980.798536 Eh
Sum of electronic and thermal Enthalpies -3980.797592 Eh
Sum of electronic and thermal Free Energies -3980.882414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0355 0.3179 2.8741 3.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5025 -185.8324 -184.8614 -0.9195 -3.7447 -1.7539

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