GENERAL INFO

Title: 000211530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21Cl2N3O2
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: -2084.03554298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1925 1.0886 -0.0509 2.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9051 -186.5578 -185.3207 2.7140 2.2406 11.6304

JOB |

Energies

Energy Value Units
SCF Done: -2084.03543636 Eh
Zero-point correction 0.386333 Eh
Thermal correction to Energy 0.412300 Eh
Thermal correction to Enthalpy 0.413244 Eh
Thermal correction to Gibbs Free Energy 0.324337 Eh
Sum of electronic and zero-point Energies -2083.649104 Eh
Sum of electronic and thermal Energies -2083.623136 Eh
Sum of electronic and thermal Enthalpies -2083.622192 Eh
Sum of electronic and thermal Free Energies -2083.711099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2819 0.8626 -0.2094 2.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8644 -187.6997 -183.9041 1.3176 0.3339 11.7957

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