GENERAL INFO

Title: 000244618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21Cl3O2
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: -2075.54153826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4735 2.5376 -0.2102 3.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6921 -133.1203 -139.2849 3.9660 -2.8110 2.3000

JOB |

Energies

Energy Value Units
SCF Done: -2075.54166664 Eh
Zero-point correction 0.327189 Eh
Thermal correction to Energy 0.347018 Eh
Thermal correction to Enthalpy 0.347962 Eh
Thermal correction to Gibbs Free Energy 0.275862 Eh
Sum of electronic and zero-point Energies -2075.214478 Eh
Sum of electronic and thermal Energies -2075.194649 Eh
Sum of electronic and thermal Enthalpies -2075.193705 Eh
Sum of electronic and thermal Free Energies -2075.265805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9807 1.9078 -0.2815 3.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4784 -130.6957 -139.4901 0.7282 -3.4425 1.7663

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