GENERAL INFO

Title: 000040617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 3 O 5 P 1
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: -2488.10264865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3922 -0.8621 -0.8224 4.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1059 -135.7740 -137.6447 -0.6749 2.8844 5.3887

JOB |

Energies

Energy Value Units
SCF Done: -2488.10255723 Eh
Zero-point correction 0.275018 Eh
Thermal correction to Energy 0.299607 Eh
Thermal correction to Enthalpy 0.300552 Eh
Thermal correction to Gibbs Free Energy 0.215590 Eh
Sum of electronic and zero-point Energies -2487.827539 Eh
Sum of electronic and thermal Energies -2487.802950 Eh
Sum of electronic and thermal Enthalpies -2487.802006 Eh
Sum of electronic and thermal Free Energies -2487.886967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0844 2.2271 2.4975 4.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5442 -134.2056 -143.5828 -1.8993 -3.6146 3.0983

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