GENERAL INFO

Title: 000244455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17Cl3O2
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: -1920.90529639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3405 0.9864 -0.6526 3.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0664 -110.0325 -117.0130 -0.0102 -1.3996 3.0078

JOB |

Energies

Energy Value Units
SCF Done: -1920.90530322 Eh
Zero-point correction 0.253166 Eh
Thermal correction to Energy 0.272065 Eh
Thermal correction to Enthalpy 0.273010 Eh
Thermal correction to Gibbs Free Energy 0.204187 Eh
Sum of electronic and zero-point Energies -1920.652137 Eh
Sum of electronic and thermal Energies -1920.633238 Eh
Sum of electronic and thermal Enthalpies -1920.632294 Eh
Sum of electronic and thermal Free Energies -1920.701116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3603 0.9294 0.6318 3.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6882 -110.6007 -116.5174 0.5897 -1.2681 -3.5628

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