GENERAL INFO

Title: 000138631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -730.777376445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7755 2.4164 1.6051 3.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3925 -50.5001 -51.2563 4.7999 -4.1426 2.0041

JOB |

Energies

Energy Value Units
SCF Done: -730.777402936 Eh
Zero-point correction 0.128684 Eh
Thermal correction to Energy 0.137634 Eh
Thermal correction to Enthalpy 0.138579 Eh
Thermal correction to Gibbs Free Energy 0.095165 Eh
Sum of electronic and zero-point Energies -730.648719 Eh
Sum of electronic and thermal Energies -730.639769 Eh
Sum of electronic and thermal Enthalpies -730.638824 Eh
Sum of electronic and thermal Free Energies -730.682238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2942 -0.2657 2.9767 3.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1708 -49.8811 -49.4127 6.1990 -1.9894 1.1710

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