GENERAL INFO

Title: 000084810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 1 N 1 O 2
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: -860.006923703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3879 0.4409 0.7362 3.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9134 -56.1903 -58.4620 2.6265 2.3060 -0.4192

JOB |

Energies

Energy Value Units
SCF Done: -860.006908244 Eh
Zero-point correction 0.132023 Eh
Thermal correction to Energy 0.140613 Eh
Thermal correction to Enthalpy 0.141558 Eh
Thermal correction to Gibbs Free Energy 0.097633 Eh
Sum of electronic and zero-point Energies -859.874885 Eh
Sum of electronic and thermal Energies -859.866295 Eh
Sum of electronic and thermal Enthalpies -859.865351 Eh
Sum of electronic and thermal Free Energies -859.909276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2800 -1.0251 0.6365 3.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6385 -58.0689 -58.2857 6.4523 -1.3311 0.5651

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