GENERAL INFO

Title: 000239004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl3NO2
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: -1933.23491729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8934 -3.2538 0.5227 5.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0413 -110.5506 -106.8868 -1.1965 -0.2554 -0.5637

JOB |

Energies

Energy Value Units
SCF Done: -1933.23491785 Eh
Zero-point correction 0.173927 Eh
Thermal correction to Energy 0.190387 Eh
Thermal correction to Enthalpy 0.191331 Eh
Thermal correction to Gibbs Free Energy 0.125678 Eh
Sum of electronic and zero-point Energies -1933.060991 Eh
Sum of electronic and thermal Energies -1933.044531 Eh
Sum of electronic and thermal Enthalpies -1933.043587 Eh
Sum of electronic and thermal Free Energies -1933.109240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1384 2.8672 0.4357 5.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0313 -110.3753 -107.2110 -0.0108 0.3679 -1.6531

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