GENERAL INFO

Title: 000118550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -820.703528245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5334 2.5126 2.0626 3.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4959 -56.2299 -52.0757 8.8625 -5.3627 -0.9766

JOB |

Energies

Energy Value Units
SCF Done: -820.703526115 Eh
Zero-point correction 0.098016 Eh
Thermal correction to Energy 0.107566 Eh
Thermal correction to Enthalpy 0.108510 Eh
Thermal correction to Gibbs Free Energy 0.060651 Eh
Sum of electronic and zero-point Energies -820.605510 Eh
Sum of electronic and thermal Energies -820.595960 Eh
Sum of electronic and thermal Enthalpies -820.595016 Eh
Sum of electronic and thermal Free Energies -820.642875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5346 -2.3479 2.2480 3.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8294 -55.8284 -51.6761 10.4479 3.4368 1.7539

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