GENERAL INFO

Title: 000118609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Cl 1 O 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: -731.946826694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2566 2.3909 1.3856 3.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8647 -50.1029 -50.5671 3.8327 2.9210 0.3005

JOB |

Energies

Energy Value Units
SCF Done: -731.946840622 Eh
Zero-point correction 0.151996 Eh
Thermal correction to Energy 0.160578 Eh
Thermal correction to Enthalpy 0.161522 Eh
Thermal correction to Gibbs Free Energy 0.118043 Eh
Sum of electronic and zero-point Energies -731.794844 Eh
Sum of electronic and thermal Energies -731.786263 Eh
Sum of electronic and thermal Enthalpies -731.785319 Eh
Sum of electronic and thermal Free Energies -731.828797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3990 -2.3175 1.2657 3.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3092 -49.5945 -50.3882 2.4935 -2.0562 -0.5950

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