GENERAL INFO

Title: 000252560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Cl3O2
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: -1842.42635078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8246 -0.4098 -1.4418 2.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6635 -103.4830 -98.7004 4.6547 -3.0995 -2.8280

JOB |

Energies

Energy Value Units
SCF Done: -1842.42634634 Eh
Zero-point correction 0.198513 Eh
Thermal correction to Energy 0.214821 Eh
Thermal correction to Enthalpy 0.215766 Eh
Thermal correction to Gibbs Free Energy 0.150429 Eh
Sum of electronic and zero-point Energies -1842.227833 Eh
Sum of electronic and thermal Energies -1842.211525 Eh
Sum of electronic and thermal Enthalpies -1842.210581 Eh
Sum of electronic and thermal Free Energies -1842.275917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8860 0.7760 -1.1907 2.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4608 -104.7391 -96.6501 3.9691 2.9301 1.1542

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