GENERAL INFO

Title: 000262648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21Cl2NO
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: -1823.42445317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5798 4.7892 1.9590 5.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2899 -151.6382 -158.7721 1.5900 -6.4675 0.0985

JOB |

Energies

Energy Value Units
SCF Done: -1823.42445742 Eh
Zero-point correction 0.359007 Eh
Thermal correction to Energy 0.381667 Eh
Thermal correction to Enthalpy 0.382611 Eh
Thermal correction to Gibbs Free Energy 0.302556 Eh
Sum of electronic and zero-point Energies -1823.065450 Eh
Sum of electronic and thermal Energies -1823.042790 Eh
Sum of electronic and thermal Enthalpies -1823.041846 Eh
Sum of electronic and thermal Free Energies -1823.121902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7302 4.6952 -2.1287 5.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1596 -149.5438 -158.8228 -2.4862 -6.6662 -1.1217

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