GENERAL INFO

Title: 000226449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18Cl2N2O2
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: -1951.51232854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9682 0.1360 0.7753 1.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8789 -168.5141 -165.2191 -0.5995 -4.0659 6.3668

JOB |

Energies

Energy Value Units
SCF Done: -1951.51230371 Eh
Zero-point correction 0.336681 Eh
Thermal correction to Energy 0.360451 Eh
Thermal correction to Enthalpy 0.361395 Eh
Thermal correction to Gibbs Free Energy 0.278414 Eh
Sum of electronic and zero-point Energies -1951.175623 Eh
Sum of electronic and thermal Energies -1951.151853 Eh
Sum of electronic and thermal Enthalpies -1951.150908 Eh
Sum of electronic and thermal Free Energies -1951.233890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9555 0.7803 0.1943 1.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3636 -166.2908 -167.4227 3.2916 0.7446 6.5638

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