GENERAL INFO

Title: 000215882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23Cl2N3O
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: -2010.13088456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9335 -2.7405 -0.1381 4.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0125 -167.1345 -177.4418 -31.6831 15.9841 0.4385

JOB |

Energies

Energy Value Units
SCF Done: -2010.13075902 Eh
Zero-point correction 0.405730 Eh
Thermal correction to Energy 0.431389 Eh
Thermal correction to Enthalpy 0.432334 Eh
Thermal correction to Gibbs Free Energy 0.344193 Eh
Sum of electronic and zero-point Energies -2009.725029 Eh
Sum of electronic and thermal Energies -2009.699370 Eh
Sum of electronic and thermal Enthalpies -2009.698426 Eh
Sum of electronic and thermal Free Energies -2009.786566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8966 2.7788 -0.3080 4.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3486 -167.6389 -178.4137 28.2854 -19.3139 0.0224

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