GENERAL INFO

Title: 000268842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl2N2O2
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: -1952.70111159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -1.9755 -0.0564 1.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6964 -159.9060 -181.2747 -0.1649 8.0434 0.5392

JOB |

Energies

Energy Value Units
SCF Done: -1952.70111746 Eh
Zero-point correction 0.360614 Eh
Thermal correction to Energy 0.384218 Eh
Thermal correction to Enthalpy 0.385162 Eh
Thermal correction to Gibbs Free Energy 0.305709 Eh
Sum of electronic and zero-point Energies -1952.340503 Eh
Sum of electronic and thermal Energies -1952.316899 Eh
Sum of electronic and thermal Enthalpies -1952.315955 Eh
Sum of electronic and thermal Free Energies -1952.395408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 -1.9748 0.0134 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5360 -161.1080 -177.4457 0.0421 13.8031 -0.0164

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