GENERAL INFO

Title: 000092736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59772
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: -745.574502831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0767 -3.9401 2.5021 5.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8466 -48.4761 -43.5029 0.8130 0.0895 1.4431

JOB |

Energies

Energy Value Units
SCF Done: -745.574507868 Eh
Zero-point correction 0.095508 Eh
Thermal correction to Energy 0.103727 Eh
Thermal correction to Enthalpy 0.104671 Eh
Thermal correction to Gibbs Free Energy 0.061668 Eh
Sum of electronic and zero-point Energies -745.479000 Eh
Sum of electronic and thermal Energies -745.470781 Eh
Sum of electronic and thermal Enthalpies -745.469836 Eh
Sum of electronic and thermal Free Energies -745.512839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8746 -3.8662 2.7635 5.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9702 -48.4934 -43.6171 3.5561 -2.5058 1.7167

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