GENERAL INFO

Title: 000254593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32Cl4N2O2
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: -2879.80601686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0715 2.0544 -0.2237 3.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6231 -220.2477 -197.6971 4.3354 2.9860 -11.3723

JOB |

Energies

Energy Value Units
SCF Done: -2879.80588234 Eh
Zero-point correction 0.491401 Eh
Thermal correction to Energy 0.523554 Eh
Thermal correction to Enthalpy 0.524498 Eh
Thermal correction to Gibbs Free Energy 0.422997 Eh
Sum of electronic and zero-point Energies -2879.314482 Eh
Sum of electronic and thermal Energies -2879.282328 Eh
Sum of electronic and thermal Enthalpies -2879.281384 Eh
Sum of electronic and thermal Free Energies -2879.382885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1911 -1.3655 1.2829 3.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7206 -223.6241 -192.5095 -4.5043 0.3851 2.4618

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