GENERAL INFO

Title: 000137202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71183
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: -730.767593647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3190 0.0001 1.8234 1.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0102 -44.6306 -48.5984 0.0015 -2.9809 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -730.767536364 Eh
Zero-point correction 0.134087 Eh
Thermal correction to Energy 0.140800 Eh
Thermal correction to Enthalpy 0.141745 Eh
Thermal correction to Gibbs Free Energy 0.103048 Eh
Sum of electronic and zero-point Energies -730.633449 Eh
Sum of electronic and thermal Energies -730.626736 Eh
Sum of electronic and thermal Enthalpies -730.625792 Eh
Sum of electronic and thermal Free Energies -730.664488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 0.0000 1.8512 1.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7172 -44.6310 -47.5233 0.0000 -0.4272 0.0000

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