GENERAL INFO

Title: 000282932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl3NO3
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: -2044.19890875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4602 -2.2504 -0.0024 2.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8595 -124.2832 -119.5528 9.2586 0.0100 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -2044.19889695 Eh
Zero-point correction 0.142440 Eh
Thermal correction to Energy 0.158924 Eh
Thermal correction to Enthalpy 0.159868 Eh
Thermal correction to Gibbs Free Energy 0.095433 Eh
Sum of electronic and zero-point Energies -2044.056457 Eh
Sum of electronic and thermal Energies -2044.039973 Eh
Sum of electronic and thermal Enthalpies -2044.039029 Eh
Sum of electronic and thermal Free Energies -2044.103464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5636 2.1796 0.0015 2.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9474 -123.5483 -119.5527 -8.5978 -0.0053 0.0014

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