GENERAL INFO

Title: 000215851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127167
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: -1590.54957451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2100 3.2796 0.2151 3.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8785 -125.1958 -116.0013 3.2705 -5.6919 -0.1776

JOB |

Energies

Energy Value Units
SCF Done: -1590.54949565 Eh
Zero-point correction 0.250980 Eh
Thermal correction to Energy 0.268612 Eh
Thermal correction to Enthalpy 0.269556 Eh
Thermal correction to Gibbs Free Energy 0.200613 Eh
Sum of electronic and zero-point Energies -1590.298516 Eh
Sum of electronic and thermal Energies -1590.280884 Eh
Sum of electronic and thermal Enthalpies -1590.279940 Eh
Sum of electronic and thermal Free Energies -1590.348883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7131 -3.1894 -0.4063 3.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4433 -119.5768 -115.1209 3.4905 6.3462 1.0541

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