GENERAL INFO

Title: 000022236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -2409.59753432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0539 -1.6027 -3.3371 5.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7820 -122.7800 -139.4822 -1.8555 4.8513 -5.0246

JOB |

Energies

Energy Value Units
SCF Done: -2409.59742466 Eh
Zero-point correction 0.219094 Eh
Thermal correction to Energy 0.241837 Eh
Thermal correction to Enthalpy 0.242781 Eh
Thermal correction to Gibbs Free Energy 0.162444 Eh
Sum of electronic and zero-point Energies -2409.378330 Eh
Sum of electronic and thermal Energies -2409.355588 Eh
Sum of electronic and thermal Enthalpies -2409.354644 Eh
Sum of electronic and thermal Free Energies -2409.434981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6775 -3.2268 2.4909 5.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0183 -119.6453 -135.6238 2.4478 3.9110 5.4376

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