GENERAL INFO

Title: 000296094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18Cl2N2O4
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: -2101.83248932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.2686 0.0014 0.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4842 -197.6503 -177.0127 -0.0254 -3.3502 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -2101.83248882 Eh
Zero-point correction 0.339269 Eh
Thermal correction to Energy 0.367099 Eh
Thermal correction to Enthalpy 0.368043 Eh
Thermal correction to Gibbs Free Energy 0.275300 Eh
Sum of electronic and zero-point Energies -2101.493220 Eh
Sum of electronic and thermal Energies -2101.465390 Eh
Sum of electronic and thermal Enthalpies -2101.464445 Eh
Sum of electronic and thermal Free Energies -2101.557188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.2685 0.0014 0.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4101 -197.5195 -177.0889 -0.0108 1.7673 0.0031

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