GENERAL INFO

Title: 000032606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -1647.48517917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4609 -2.7535 -1.0794 3.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9914 -97.8188 -89.5265 -3.9340 -0.8260 0.1427

JOB |

Energies

Energy Value Units
SCF Done: -1647.48513338 Eh
Zero-point correction 0.185211 Eh
Thermal correction to Energy 0.200617 Eh
Thermal correction to Enthalpy 0.201562 Eh
Thermal correction to Gibbs Free Energy 0.139689 Eh
Sum of electronic and zero-point Energies -1647.299922 Eh
Sum of electronic and thermal Energies -1647.284516 Eh
Sum of electronic and thermal Enthalpies -1647.283572 Eh
Sum of electronic and thermal Free Energies -1647.345444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9679 -0.8165 -3.0461 3.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8543 -89.0721 -96.5238 -2.8197 2.1404 0.7111

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