GENERAL INFO

Title: 000023298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -746.725073238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7812 0.3806 -3.2972 3.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8162 -46.5643 -49.5804 4.4207 1.2655 0.2990

JOB |

Energies

Energy Value Units
SCF Done: -746.725100766 Eh
Zero-point correction 0.116342 Eh
Thermal correction to Energy 0.125173 Eh
Thermal correction to Enthalpy 0.126118 Eh
Thermal correction to Gibbs Free Energy 0.081922 Eh
Sum of electronic and zero-point Energies -746.608758 Eh
Sum of electronic and thermal Energies -746.599927 Eh
Sum of electronic and thermal Enthalpies -746.598983 Eh
Sum of electronic and thermal Free Energies -746.643179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3968 0.0866 3.3856 3.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4324 -46.1977 -49.2755 -4.1624 1.2073 0.7974

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