GENERAL INFO

Title: 000241251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21Cl2NO3
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: -1935.66843274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4641 0.7525 2.0305 4.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3654 -156.8685 -162.7719 0.7713 1.3682 -0.0457

JOB |

Energies

Energy Value Units
SCF Done: -1935.66856969 Eh
Zero-point correction 0.355649 Eh
Thermal correction to Energy 0.381662 Eh
Thermal correction to Enthalpy 0.382606 Eh
Thermal correction to Gibbs Free Energy 0.297772 Eh
Sum of electronic and zero-point Energies -1935.312921 Eh
Sum of electronic and thermal Energies -1935.286908 Eh
Sum of electronic and thermal Enthalpies -1935.285964 Eh
Sum of electronic and thermal Free Energies -1935.370798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5031 -1.2138 -1.6903 4.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9234 -156.6176 -162.7598 -2.2874 -1.0976 -0.5268

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