GENERAL INFO

Title: 000240951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148294
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: -2818.54657538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1771 -7.0857 -5.0375 8.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4921 -184.9484 -194.7131 -5.1031 0.8586 -2.3228

JOB |

Energies

Energy Value Units
SCF Done: -2818.54653043 Eh
Zero-point correction 0.366480 Eh
Thermal correction to Energy 0.391857 Eh
Thermal correction to Enthalpy 0.392801 Eh
Thermal correction to Gibbs Free Energy 0.309565 Eh
Sum of electronic and zero-point Energies -2818.180050 Eh
Sum of electronic and thermal Energies -2818.154673 Eh
Sum of electronic and thermal Enthalpies -2818.153729 Eh
Sum of electronic and thermal Free Energies -2818.236965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7910 8.6957 -1.2286 8.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1766 -183.6213 -190.9785 -4.5045 -4.0932 4.4340

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