GENERAL INFO

Title: 000205780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl2NO2
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: -1590.58161262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0976 -0.4206 -0.5043 2.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2034 -115.4880 -111.1460 3.5085 4.1021 13.2283

JOB |

Energies

Energy Value Units
SCF Done: -1590.58157191 Eh
Zero-point correction 0.250643 Eh
Thermal correction to Energy 0.268267 Eh
Thermal correction to Enthalpy 0.269211 Eh
Thermal correction to Gibbs Free Energy 0.202727 Eh
Sum of electronic and zero-point Energies -1590.330929 Eh
Sum of electronic and thermal Energies -1590.313305 Eh
Sum of electronic and thermal Enthalpies -1590.312360 Eh
Sum of electronic and thermal Free Energies -1590.378845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0967 -0.4791 -0.4526 2.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6031 -113.1887 -113.4484 4.2157 3.9695 13.4059

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