GENERAL INFO

Title: 000096526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64218
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: -730.773747556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1188 2.1554 -0.0213 3.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4588 -52.3069 -48.0246 -4.9910 0.0578 0.0355

JOB |

Energies

Energy Value Units
SCF Done: -730.773735800 Eh
Zero-point correction 0.129665 Eh
Thermal correction to Energy 0.137790 Eh
Thermal correction to Enthalpy 0.138734 Eh
Thermal correction to Gibbs Free Energy 0.095612 Eh
Sum of electronic and zero-point Energies -730.644071 Eh
Sum of electronic and thermal Energies -730.635946 Eh
Sum of electronic and thermal Enthalpies -730.635002 Eh
Sum of electronic and thermal Free Energies -730.678124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0614 -2.2104 0.0039 3.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7850 -52.2997 -48.0244 -5.7415 -0.0129 0.0279

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