GENERAL INFO

Title: 000207065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18Cl2N2O3
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: -2102.80435334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1596 4.1816 -1.6015 4.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7657 -165.7138 -187.6294 10.4213 0.1175 -7.4415

JOB |

Energies

Energy Value Units
SCF Done: -2102.80429154 Eh
Zero-point correction 0.350080 Eh
Thermal correction to Energy 0.376892 Eh
Thermal correction to Enthalpy 0.377836 Eh
Thermal correction to Gibbs Free Energy 0.288946 Eh
Sum of electronic and zero-point Energies -2102.454212 Eh
Sum of electronic and thermal Energies -2102.427399 Eh
Sum of electronic and thermal Enthalpies -2102.426455 Eh
Sum of electronic and thermal Free Energies -2102.515345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5605 4.1688 0.8827 4.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0174 -164.3157 -189.0087 -13.9884 -1.2715 3.3590

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