GENERAL INFO

Title: 000241476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21Cl4NO2
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: -2818.52022332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3118 4.3189 -3.9543 5.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0278 -188.0646 -191.8713 -0.1189 1.9750 8.4557

JOB |

Energies

Energy Value Units
SCF Done: -2818.52014927 Eh
Zero-point correction 0.366449 Eh
Thermal correction to Energy 0.393184 Eh
Thermal correction to Enthalpy 0.394128 Eh
Thermal correction to Gibbs Free Energy 0.304720 Eh
Sum of electronic and zero-point Energies -2818.153700 Eh
Sum of electronic and thermal Energies -2818.126966 Eh
Sum of electronic and thermal Enthalpies -2818.126021 Eh
Sum of electronic and thermal Free Energies -2818.215430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3644 4.5967 -3.6227 5.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1125 -186.4552 -190.1046 -0.1559 1.7126 7.2825

Report data Creative Commons License
This HTML file Creative Commons License