GENERAL INFO

Title: 000052413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 1 O 2
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: -805.933973596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0562 -0.7998 3.4554 3.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4324 -52.8746 -60.9959 -0.7720 2.0839 1.0492

JOB |

Energies

Energy Value Units
SCF Done: -805.933997571 Eh
Zero-point correction 0.133851 Eh
Thermal correction to Energy 0.143484 Eh
Thermal correction to Enthalpy 0.144428 Eh
Thermal correction to Gibbs Free Energy 0.098906 Eh
Sum of electronic and zero-point Energies -805.800147 Eh
Sum of electronic and thermal Energies -805.790513 Eh
Sum of electronic and thermal Enthalpies -805.789569 Eh
Sum of electronic and thermal Free Energies -805.835092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7668 1.4554 2.7099 3.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8943 -54.4355 -58.6682 1.2739 1.5241 -3.1243

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