GENERAL INFO

Title: 000218638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17ClN3O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1508.28571649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5529 -0.6490 -1.7512 7.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7877 -112.3076 -148.0456 -5.3023 22.3500 -1.8157

JOB |

Energies

Energy Value Units
SCF Done: -1508.28571930 Eh
Zero-point correction 0.331118 Eh
Thermal correction to Energy 0.352744 Eh
Thermal correction to Enthalpy 0.353689 Eh
Thermal correction to Gibbs Free Energy 0.278930 Eh
Sum of electronic and zero-point Energies -1507.954602 Eh
Sum of electronic and thermal Energies -1507.932975 Eh
Sum of electronic and thermal Enthalpies -1507.932031 Eh
Sum of electronic and thermal Free Energies -1508.006789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3002 -0.9694 -1.8775 8.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2721 -113.4881 -144.7143 -1.1817 27.0533 -0.6389

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