GENERAL INFO

Title: 000139433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 2 O 1 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: -1530.67587781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3967 0.3840 -2.4688 6.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9713 -77.1980 -80.0970 1.4893 -3.3697 0.9008

JOB |

Energies

Energy Value Units
SCF Done: -1530.67591099 Eh
Zero-point correction 0.107638 Eh
Thermal correction to Energy 0.120035 Eh
Thermal correction to Enthalpy 0.120979 Eh
Thermal correction to Gibbs Free Energy 0.066871 Eh
Sum of electronic and zero-point Energies -1530.568273 Eh
Sum of electronic and thermal Energies -1530.555876 Eh
Sum of electronic and thermal Enthalpies -1530.554932 Eh
Sum of electronic and thermal Free Energies -1530.609040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4833 -0.0019 -2.2644 6.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9239 -76.9708 -79.6542 -0.0058 -1.5729 -0.0046

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