GENERAL INFO

Title: 000026571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -1529.70365696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0797 2.4621 6.1744 6.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4770 -67.1346 -69.9083 0.0038 0.0714 -5.5570

JOB |

Energies

Energy Value Units
SCF Done: -1529.70368290 Eh
Zero-point correction 0.101754 Eh
Thermal correction to Energy 0.112964 Eh
Thermal correction to Enthalpy 0.113908 Eh
Thermal correction to Gibbs Free Energy 0.062537 Eh
Sum of electronic and zero-point Energies -1529.601929 Eh
Sum of electronic and thermal Energies -1529.590719 Eh
Sum of electronic and thermal Enthalpies -1529.589775 Eh
Sum of electronic and thermal Free Energies -1529.641146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 2.1801 6.2799 6.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4780 -67.0529 -71.6785 0.0249 0.0022 -6.2290

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