GENERAL INFO

Title: 000026572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 2 O 2 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: -1607.00100671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4465 1.7924 -0.0207 1.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8882 -93.1413 -79.1230 -1.0951 3.2417 4.1656

JOB |

Energies

Energy Value Units
SCF Done: -1607.00099175 Eh
Zero-point correction 0.134725 Eh
Thermal correction to Energy 0.147202 Eh
Thermal correction to Enthalpy 0.148146 Eh
Thermal correction to Gibbs Free Energy 0.093309 Eh
Sum of electronic and zero-point Energies -1606.866267 Eh
Sum of electronic and thermal Energies -1606.853789 Eh
Sum of electronic and thermal Enthalpies -1606.852845 Eh
Sum of electronic and thermal Free Energies -1606.907683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0233 -1.1956 -0.9675 1.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9098 -80.2905 -90.1634 5.1875 4.4496 -6.3792

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