GENERAL INFO

Title: 000260026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5Cl3O3
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: -1950.84550183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0992 4.0129 0.2757 4.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6814 -113.1916 -107.5583 -5.1079 5.5859 -0.4002

JOB |

Energies

Energy Value Units
SCF Done: -1950.84551071 Eh
Zero-point correction 0.120492 Eh
Thermal correction to Energy 0.134024 Eh
Thermal correction to Enthalpy 0.134969 Eh
Thermal correction to Gibbs Free Energy 0.079600 Eh
Sum of electronic and zero-point Energies -1950.725019 Eh
Sum of electronic and thermal Energies -1950.711486 Eh
Sum of electronic and thermal Enthalpies -1950.710542 Eh
Sum of electronic and thermal Free Energies -1950.765911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8359 -4.1441 -0.1923 4.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9478 -113.1315 -106.7678 8.7592 -5.9026 -0.6594

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