GENERAL INFO

Title: 000020156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -1842.42751841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8028 -1.3696 0.9205 2.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1446 -97.3809 -103.5587 -2.7559 -5.1583 1.4061

JOB |

Energies

Energy Value Units
SCF Done: -1842.42734539 Eh
Zero-point correction 0.198255 Eh
Thermal correction to Energy 0.214621 Eh
Thermal correction to Enthalpy 0.215566 Eh
Thermal correction to Gibbs Free Energy 0.150964 Eh
Sum of electronic and zero-point Energies -1842.229091 Eh
Sum of electronic and thermal Energies -1842.212724 Eh
Sum of electronic and thermal Enthalpies -1842.211780 Eh
Sum of electronic and thermal Free Energies -1842.276382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0207 -1.0073 0.9366 2.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1146 -95.8722 -104.1921 -1.9456 -5.0613 1.2415

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