GENERAL INFO

Title: 000112009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -1222.83358435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1675 -0.0030 1.3978 7.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8875 -71.9149 -78.7904 -0.0040 1.4940 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1222.83358555 Eh
Zero-point correction 0.151303 Eh
Thermal correction to Energy 0.163006 Eh
Thermal correction to Enthalpy 0.163950 Eh
Thermal correction to Gibbs Free Energy 0.113960 Eh
Sum of electronic and zero-point Energies -1222.682282 Eh
Sum of electronic and thermal Energies -1222.670580 Eh
Sum of electronic and thermal Enthalpies -1222.669636 Eh
Sum of electronic and thermal Free Energies -1222.719626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8241 0.0002 2.5994 7.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5209 -71.9149 -79.9768 -0.0002 -1.8514 -0.0001

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