GENERAL INFO

Title: 000019109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 3 N 1 O 3
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: -2046.59509358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3020 -0.4941 -0.3687 1.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0383 -120.9427 -118.0865 -5.8853 -0.9743 0.2195

JOB |

Energies

Energy Value Units
SCF Done: -2046.59505259 Eh
Zero-point correction 0.188113 Eh
Thermal correction to Energy 0.205552 Eh
Thermal correction to Enthalpy 0.206496 Eh
Thermal correction to Gibbs Free Energy 0.140961 Eh
Sum of electronic and zero-point Energies -2046.406940 Eh
Sum of electronic and thermal Energies -2046.389501 Eh
Sum of electronic and thermal Enthalpies -2046.388556 Eh
Sum of electronic and thermal Free Energies -2046.454091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2031 -0.7906 -0.0383 1.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7771 -121.6704 -117.7400 -0.9421 -3.5836 1.2008

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