GENERAL INFO

Title: 000129970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 2 N 3 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: -2047.21676970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5149 4.7263 -1.2481 6.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4865 -173.2424 -175.6468 27.2853 12.6231 -5.0970

JOB |

Energies

Energy Value Units
SCF Done: -2047.21670863 Eh
Zero-point correction 0.399507 Eh
Thermal correction to Energy 0.427483 Eh
Thermal correction to Enthalpy 0.428428 Eh
Thermal correction to Gibbs Free Energy 0.337608 Eh
Sum of electronic and zero-point Energies -2046.817202 Eh
Sum of electronic and thermal Energies -2046.789225 Eh
Sum of electronic and thermal Enthalpies -2046.788281 Eh
Sum of electronic and thermal Free Energies -2046.879100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9185 5.0750 1.4093 6.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8362 -165.2320 -171.0976 -26.2918 5.7193 -2.8862

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