GENERAL INFO

Title: 000006598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 1 N 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: -707.566148557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0198 1.6321 0.0019 5.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4266 -44.1797 -42.6838 1.2068 0.0517 0.1015

JOB |

Energies

Energy Value Units
SCF Done: -707.566150554 Eh
Zero-point correction 0.090849 Eh
Thermal correction to Energy 0.097564 Eh
Thermal correction to Enthalpy 0.098509 Eh
Thermal correction to Gibbs Free Energy 0.059638 Eh
Sum of electronic and zero-point Energies -707.475301 Eh
Sum of electronic and thermal Energies -707.468586 Eh
Sum of electronic and thermal Enthalpies -707.467642 Eh
Sum of electronic and thermal Free Energies -707.506512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2052 -3.1902 0.0196 5.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4974 -45.5928 -42.6818 -0.3444 -0.0822 0.0851

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