GENERAL INFO

Title: 000125578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 1 N 1 O 3
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: -897.099969250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7788 -0.2658 -0.1213 3.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0734 -56.6429 -58.7338 6.5641 -0.8624 9.6168

JOB |

Energies

Energy Value Units
SCF Done: -897.099950446 Eh
Zero-point correction 0.127660 Eh
Thermal correction to Energy 0.138038 Eh
Thermal correction to Enthalpy 0.138982 Eh
Thermal correction to Gibbs Free Energy 0.091157 Eh
Sum of electronic and zero-point Energies -896.972290 Eh
Sum of electronic and thermal Energies -896.961912 Eh
Sum of electronic and thermal Enthalpies -896.960968 Eh
Sum of electronic and thermal Free Energies -897.008794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7878 -0.0972 -0.0973 3.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6960 -53.0575 -61.5139 -4.3220 3.3838 8.9945

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