GENERAL INFO

Title: 000096183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -898.102424846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0285 0.0176 0.9511 4.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4648 -82.2525 -61.5793 -0.0539 -0.8459 -0.0485

JOB |

Energies

Energy Value Units
SCF Done: -898.102425605 Eh
Zero-point correction 0.136780 Eh
Thermal correction to Energy 0.146752 Eh
Thermal correction to Enthalpy 0.147696 Eh
Thermal correction to Gibbs Free Energy 0.099371 Eh
Sum of electronic and zero-point Energies -897.965646 Eh
Sum of electronic and thermal Energies -897.955674 Eh
Sum of electronic and thermal Enthalpies -897.954730 Eh
Sum of electronic and thermal Free Energies -898.003055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0306 -0.0062 0.9421 4.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7810 -82.2527 -61.6207 0.0511 -1.2037 -0.0173

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