GENERAL INFO

Title: 000244243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Cl4O3
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: -2720.61479004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1639 -4.9419 -0.7977 7.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0016 -164.2139 -168.6107 -11.9903 -2.7852 5.7062

JOB |

Energies

Energy Value Units
SCF Done: -2720.61472907 Eh
Zero-point correction 0.267431 Eh
Thermal correction to Energy 0.292065 Eh
Thermal correction to Enthalpy 0.293009 Eh
Thermal correction to Gibbs Free Energy 0.208636 Eh
Sum of electronic and zero-point Energies -2720.347298 Eh
Sum of electronic and thermal Energies -2720.322664 Eh
Sum of electronic and thermal Enthalpies -2720.321720 Eh
Sum of electronic and thermal Free Energies -2720.406093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5652 -5.6642 -0.0067 7.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5177 -158.4109 -170.0441 -15.3229 -0.7478 5.0441

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