GENERAL INFO

Title: 000298945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188462
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: -1590.58046240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9158 -0.6116 0.2590 2.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7927 -110.4042 -118.4401 10.2196 -1.1915 0.8127

JOB |

Energies

Energy Value Units
SCF Done: -1590.58046799 Eh
Zero-point correction 0.247810 Eh
Thermal correction to Energy 0.266443 Eh
Thermal correction to Enthalpy 0.267388 Eh
Thermal correction to Gibbs Free Energy 0.198514 Eh
Sum of electronic and zero-point Energies -1590.332658 Eh
Sum of electronic and thermal Energies -1590.314025 Eh
Sum of electronic and thermal Enthalpies -1590.313080 Eh
Sum of electronic and thermal Free Energies -1590.381954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7615 0.9638 -0.2814 2.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7457 -114.6071 -118.4527 -10.0602 1.0667 0.8486

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