GENERAL INFO

Title: 000259494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160263
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: -1952.69992407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 -0.0105 4.5990 4.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0581 -182.1294 -151.8587 8.4343 0.0758 -0.0641

JOB |

Energies

Energy Value Units
SCF Done: -1952.69992688 Eh
Zero-point correction 0.357543 Eh
Thermal correction to Energy 0.382011 Eh
Thermal correction to Enthalpy 0.382955 Eh
Thermal correction to Gibbs Free Energy 0.300623 Eh
Sum of electronic and zero-point Energies -1952.342384 Eh
Sum of electronic and thermal Energies -1952.317916 Eh
Sum of electronic and thermal Enthalpies -1952.316971 Eh
Sum of electronic and thermal Free Energies -1952.399304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0039 -4.5990 4.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7904 -182.3970 -152.4691 -8.5702 -0.0044 -0.0141

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