GENERAL INFO

Title: 000087668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 N 4 O 2
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: -1603.83592409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1478 3.9212 0.9564 4.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8757 -177.7993 -165.8299 -10.8384 -0.6698 -4.2888

JOB |

Energies

Energy Value Units
SCF Done: -1603.83595360 Eh
Zero-point correction 0.396936 Eh
Thermal correction to Energy 0.423033 Eh
Thermal correction to Enthalpy 0.423977 Eh
Thermal correction to Gibbs Free Energy 0.337480 Eh
Sum of electronic and zero-point Energies -1603.439018 Eh
Sum of electronic and thermal Energies -1603.412921 Eh
Sum of electronic and thermal Enthalpies -1603.411977 Eh
Sum of electronic and thermal Free Energies -1603.498474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1045 -3.9817 -0.6713 4.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3683 -176.9986 -165.3281 9.4118 -0.1628 -2.7693

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