GENERAL INFO

Title: 000246796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl3N2O
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: -1990.84950606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5264 3.2534 0.8549 3.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3149 -132.9657 -121.0491 -4.0922 1.3338 1.5947

JOB |

Energies

Energy Value Units
SCF Done: -1990.84949554 Eh
Zero-point correction 0.226198 Eh
Thermal correction to Energy 0.244020 Eh
Thermal correction to Enthalpy 0.244964 Eh
Thermal correction to Gibbs Free Energy 0.175987 Eh
Sum of electronic and zero-point Energies -1990.623297 Eh
Sum of electronic and thermal Energies -1990.605476 Eh
Sum of electronic and thermal Enthalpies -1990.604531 Eh
Sum of electronic and thermal Free Energies -1990.673509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5058 3.2250 -0.9880 3.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2033 -133.4036 -120.8920 3.1789 0.6240 -0.6193

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