GENERAL INFO

Title: 000036389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 3 O 2
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: -1841.13183127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8145 -0.3832 0.8861 2.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0847 -97.3561 -94.4998 -0.5124 -0.1455 5.8731

JOB |

Energies

Energy Value Units
SCF Done: -1841.13182492 Eh
Zero-point correction 0.172603 Eh
Thermal correction to Energy 0.188754 Eh
Thermal correction to Enthalpy 0.189698 Eh
Thermal correction to Gibbs Free Energy 0.128357 Eh
Sum of electronic and zero-point Energies -1840.959222 Eh
Sum of electronic and thermal Energies -1840.943071 Eh
Sum of electronic and thermal Enthalpies -1840.942126 Eh
Sum of electronic and thermal Free Energies -1841.003468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8633 -0.2893 -0.7550 2.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5158 -98.8712 -92.8357 1.0551 0.2544 -5.1193

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