GENERAL INFO

Title: 000249679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H11Cl2NO2
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: -1892.62745166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6700 4.9948 -1.6395 5.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1579 -160.8339 -159.2969 19.1420 -3.4450 -1.4844

JOB |

Energies

Energy Value Units
SCF Done: -1892.62742814 Eh
Zero-point correction 0.251376 Eh
Thermal correction to Energy 0.271550 Eh
Thermal correction to Enthalpy 0.272494 Eh
Thermal correction to Gibbs Free Energy 0.199937 Eh
Sum of electronic and zero-point Energies -1892.376052 Eh
Sum of electronic and thermal Energies -1892.355878 Eh
Sum of electronic and thermal Enthalpies -1892.354934 Eh
Sum of electronic and thermal Free Energies -1892.427491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8370 -5.0244 1.4613 5.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7402 -158.1341 -161.8273 20.6741 -8.2863 2.0636

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