GENERAL INFO

Title: 000242215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Cl5O2
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: -3066.78499949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9590 6.5311 -3.7896 7.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2360 -162.0337 -172.8383 -3.5896 -5.3654 -8.7282

JOB |

Energies

Energy Value Units
SCF Done: -3066.78497158 Eh
Zero-point correction 0.248358 Eh
Thermal correction to Energy 0.271980 Eh
Thermal correction to Enthalpy 0.272924 Eh
Thermal correction to Gibbs Free Energy 0.193053 Eh
Sum of electronic and zero-point Energies -3066.536614 Eh
Sum of electronic and thermal Energies -3066.512991 Eh
Sum of electronic and thermal Enthalpies -3066.512047 Eh
Sum of electronic and thermal Free Energies -3066.591918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6306 -0.8105 6.8570 7.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9608 -178.6558 -151.0032 4.2619 -2.5119 -1.1026

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