GENERAL INFO

Title: 000252573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl3N2O2
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: -2026.73815698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3124 2.3944 1.2534 3.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6016 -115.2272 -125.8306 -7.6061 3.1825 2.5953

JOB |

Energies

Energy Value Units
SCF Done: -2026.73812275 Eh
Zero-point correction 0.199015 Eh
Thermal correction to Energy 0.216381 Eh
Thermal correction to Enthalpy 0.217326 Eh
Thermal correction to Gibbs Free Energy 0.150871 Eh
Sum of electronic and zero-point Energies -2026.539108 Eh
Sum of electronic and thermal Energies -2026.521741 Eh
Sum of electronic and thermal Enthalpies -2026.520797 Eh
Sum of electronic and thermal Free Energies -2026.587252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3349 2.6052 -0.6782 3.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4728 -115.0916 -125.9532 8.9534 4.3367 -0.3237

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