GENERAL INFO

Title: 000146032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -729.547242837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3917 2.0596 0.3873 5.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7282 -46.7545 -48.9605 -0.0820 -0.8721 0.0298

JOB |

Energies

Energy Value Units
SCF Done: -729.547245520 Eh
Zero-point correction 0.105682 Eh
Thermal correction to Energy 0.114344 Eh
Thermal correction to Enthalpy 0.115288 Eh
Thermal correction to Gibbs Free Energy 0.070907 Eh
Sum of electronic and zero-point Energies -729.441564 Eh
Sum of electronic and thermal Energies -729.432901 Eh
Sum of electronic and thermal Enthalpies -729.431957 Eh
Sum of electronic and thermal Free Energies -729.476339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7446 0.6789 0.0513 5.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4451 -46.8416 -48.8787 -3.3298 -0.1317 -0.0882

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