GENERAL INFO

Title: 000007556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 3 N 1 O 1
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: -1739.20412937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9852 -0.1664 -0.0001 1.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2884 -81.7562 -82.5532 7.2191 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1739.20404126 Eh
Zero-point correction 0.065752 Eh
Thermal correction to Energy 0.075978 Eh
Thermal correction to Enthalpy 0.076922 Eh
Thermal correction to Gibbs Free Energy 0.028201 Eh
Sum of electronic and zero-point Energies -1739.138289 Eh
Sum of electronic and thermal Energies -1739.128063 Eh
Sum of electronic and thermal Enthalpies -1739.127119 Eh
Sum of electronic and thermal Free Energies -1739.175840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9606 -0.3515 0.0001 1.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0720 -83.1753 -82.5526 -8.3256 0.0004 0.0002

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