GENERAL INFO

Title: 000266570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19Cl2N3O
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: -1931.64555494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8531 3.0266 1.3493 5.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1592 -176.1251 -169.5649 -1.0487 -2.7452 7.3491

JOB |

Energies

Energy Value Units
SCF Done: -1931.64553174 Eh
Zero-point correction 0.349703 Eh
Thermal correction to Energy 0.373494 Eh
Thermal correction to Enthalpy 0.374438 Eh
Thermal correction to Gibbs Free Energy 0.291034 Eh
Sum of electronic and zero-point Energies -1931.295828 Eh
Sum of electronic and thermal Energies -1931.272037 Eh
Sum of electronic and thermal Enthalpies -1931.271093 Eh
Sum of electronic and thermal Free Energies -1931.354498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9110 2.8958 1.4650 5.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4107 -177.6538 -168.4420 -3.2022 -3.5231 6.6363

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