GENERAL INFO

Title: 000075723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 Cl 1 O 3 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: -1067.01143559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0423 1.7692 0.0928 2.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0219 -57.1166 -45.7017 -1.1712 -2.0627 -4.2415

JOB |

Energies

Energy Value Units
SCF Done: -1067.01143243 Eh
Zero-point correction 0.059318 Eh
Thermal correction to Energy 0.067571 Eh
Thermal correction to Enthalpy 0.068516 Eh
Thermal correction to Gibbs Free Energy 0.025770 Eh
Sum of electronic and zero-point Energies -1066.952115 Eh
Sum of electronic and thermal Energies -1066.943861 Eh
Sum of electronic and thermal Enthalpies -1066.942917 Eh
Sum of electronic and thermal Free Energies -1066.985663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2058 0.9911 1.3377 2.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5778 -46.7028 -56.3887 0.7997 -1.5684 -5.7535

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