GENERAL INFO

Title: 000062493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44280
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: -730.784508292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6995 0.5521 -0.0265 3.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1091 -52.8700 -48.2943 0.3297 -0.0315 0.0620

JOB |

Energies

Energy Value Units
SCF Done: -730.784497005 Eh
Zero-point correction 0.129174 Eh
Thermal correction to Energy 0.138016 Eh
Thermal correction to Enthalpy 0.138960 Eh
Thermal correction to Gibbs Free Energy 0.095679 Eh
Sum of electronic and zero-point Energies -730.655323 Eh
Sum of electronic and thermal Energies -730.646481 Eh
Sum of electronic and thermal Enthalpies -730.645537 Eh
Sum of electronic and thermal Free Energies -730.688818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3054 -1.7509 0.0002 3.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0045 -53.6378 -48.2934 -0.5794 -0.0008 0.0001

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