GENERAL INFO

Title: 000087795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 Cl 2 O 4 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: -1953.54881883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2069 -0.5968 -1.8026 4.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8419 -110.7044 -136.3723 3.5726 -3.1478 2.6854

JOB |

Energies

Energy Value Units
SCF Done: -1953.54879807 Eh
Zero-point correction 0.281822 Eh
Thermal correction to Energy 0.304952 Eh
Thermal correction to Enthalpy 0.305896 Eh
Thermal correction to Gibbs Free Energy 0.220863 Eh
Sum of electronic and zero-point Energies -1953.266976 Eh
Sum of electronic and thermal Energies -1953.243846 Eh
Sum of electronic and thermal Enthalpies -1953.242902 Eh
Sum of electronic and thermal Free Energies -1953.327935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2522 2.3620 -2.2680 4.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8562 -112.5371 -136.0284 -5.2398 -5.4825 -0.5737

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