GENERAL INFO

Title: 000229035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18Cl3O3P
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: -2299.74311110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5613 3.2120 0.0784 3.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9726 -125.7260 -132.7679 1.8371 1.2905 1.4143

JOB |

Energies

Energy Value Units
SCF Done: -2299.74311307 Eh
Zero-point correction 0.263165 Eh
Thermal correction to Energy 0.285341 Eh
Thermal correction to Enthalpy 0.286285 Eh
Thermal correction to Gibbs Free Energy 0.206277 Eh
Sum of electronic and zero-point Energies -2299.479948 Eh
Sum of electronic and thermal Energies -2299.457772 Eh
Sum of electronic and thermal Enthalpies -2299.456828 Eh
Sum of electronic and thermal Free Energies -2299.536836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9346 0.8135 1.1699 3.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3112 -114.4165 -131.7478 3.5964 -2.0298 3.3512

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