GENERAL INFO

Title: 000221860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15Cl2N3O
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: -1814.96617141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0504 -1.6489 -0.9777 3.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7318 -183.6102 -179.8697 9.8811 10.3853 5.6401

JOB |

Energies

Energy Value Units
SCF Done: -1814.96614188 Eh
Zero-point correction 0.278951 Eh
Thermal correction to Energy 0.302877 Eh
Thermal correction to Enthalpy 0.303821 Eh
Thermal correction to Gibbs Free Energy 0.218798 Eh
Sum of electronic and zero-point Energies -1814.687191 Eh
Sum of electronic and thermal Energies -1814.663265 Eh
Sum of electronic and thermal Enthalpies -1814.662321 Eh
Sum of electronic and thermal Free Energies -1814.747344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0865 -1.7117 -0.7235 3.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4838 -181.9348 -181.5218 10.2702 8.9243 6.1815

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