GENERAL INFO

Title: 000166752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -745.609292665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8887 3.0177 0.7919 3.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8146 -48.5006 -45.6867 2.5180 -5.2484 0.2471

JOB |

Energies

Energy Value Units
SCF Done: -745.609283340 Eh
Zero-point correction 0.097254 Eh
Thermal correction to Energy 0.105178 Eh
Thermal correction to Enthalpy 0.106122 Eh
Thermal correction to Gibbs Free Energy 0.062785 Eh
Sum of electronic and zero-point Energies -745.512029 Eh
Sum of electronic and thermal Energies -745.504106 Eh
Sum of electronic and thermal Enthalpies -745.503161 Eh
Sum of electronic and thermal Free Energies -745.546498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6626 3.2458 -0.0401 3.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6697 -47.2989 -44.7851 0.7665 -3.8345 -0.2274

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