GENERAL INFO

Title: 000243365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl3O2
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: -1916.14377552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5873 0.0520 -1.5145 2.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4716 -104.6046 -113.9393 -4.8261 2.6844 -1.1441

JOB |

Energies

Energy Value Units
SCF Done: -1916.14371809 Eh
Zero-point correction 0.165244 Eh
Thermal correction to Energy 0.180321 Eh
Thermal correction to Enthalpy 0.181265 Eh
Thermal correction to Gibbs Free Energy 0.120326 Eh
Sum of electronic and zero-point Energies -1915.978474 Eh
Sum of electronic and thermal Energies -1915.963397 Eh
Sum of electronic and thermal Enthalpies -1915.962453 Eh
Sum of electronic and thermal Free Energies -1916.023392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5694 -0.2974 -1.5168 2.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8990 -103.8197 -113.9444 -5.3067 -3.1458 0.9376

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