GENERAL INFO

Title: 000251946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl3NO
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: -1935.53201782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9979 0.6478 0.5082 5.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4311 -119.9027 -112.0456 -5.9962 -7.3276 9.7170

JOB |

Energies

Energy Value Units
SCF Done: -1935.53202313 Eh
Zero-point correction 0.209020 Eh
Thermal correction to Energy 0.225434 Eh
Thermal correction to Enthalpy 0.226378 Eh
Thermal correction to Gibbs Free Energy 0.162242 Eh
Sum of electronic and zero-point Energies -1935.323003 Eh
Sum of electronic and thermal Energies -1935.306589 Eh
Sum of electronic and thermal Enthalpies -1935.305645 Eh
Sum of electronic and thermal Free Energies -1935.369781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9604 0.8390 0.5889 5.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3256 -115.0950 -118.1181 -9.5313 -7.7106 9.6937

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