GENERAL INFO

Title: 000244466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21Cl3O2
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: -2037.44070018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0035 -3.0519 1.0056 3.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1355 -124.1480 -136.6368 6.4659 -3.5576 0.0357

JOB |

Energies

Energy Value Units
SCF Done: -2037.44064404 Eh
Zero-point correction 0.314780 Eh
Thermal correction to Energy 0.337413 Eh
Thermal correction to Enthalpy 0.338357 Eh
Thermal correction to Gibbs Free Energy 0.256796 Eh
Sum of electronic and zero-point Energies -2037.125864 Eh
Sum of electronic and thermal Energies -2037.103231 Eh
Sum of electronic and thermal Enthalpies -2037.102287 Eh
Sum of electronic and thermal Free Energies -2037.183848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1390 3.1032 -0.6382 3.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3449 -121.9200 -136.5565 -3.7872 2.5864 1.4204

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