GENERAL INFO

Title: 000024899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 3 N 3 O 1
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: -2393.36844770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9482 5.5224 -2.7005 6.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4348 -185.7923 -197.6299 21.6274 -1.6026 -5.0930

JOB |

Energies

Energy Value Units
SCF Done: -2393.36844417 Eh
Zero-point correction 0.382614 Eh
Thermal correction to Energy 0.409780 Eh
Thermal correction to Enthalpy 0.410724 Eh
Thermal correction to Gibbs Free Energy 0.318056 Eh
Sum of electronic and zero-point Energies -2392.985830 Eh
Sum of electronic and thermal Energies -2392.958664 Eh
Sum of electronic and thermal Enthalpies -2392.957720 Eh
Sum of electronic and thermal Free Energies -2393.050388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2050 -5.9320 -1.8596 6.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4460 -177.2329 -198.2883 24.3384 -0.8153 4.3906

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