GENERAL INFO

Title: 000017491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -974.186264278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7036 0.0037 -2.3451 4.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8943 -68.4545 -82.7419 -0.0065 4.3787 0.0244

JOB |

Energies

Energy Value Units
SCF Done: -974.186264196 Eh
Zero-point correction 0.146344 Eh
Thermal correction to Energy 0.157259 Eh
Thermal correction to Enthalpy 0.158203 Eh
Thermal correction to Gibbs Free Energy 0.108201 Eh
Sum of electronic and zero-point Energies -974.039920 Eh
Sum of electronic and thermal Energies -974.029006 Eh
Sum of electronic and thermal Enthalpies -974.028061 Eh
Sum of electronic and thermal Free Energies -974.078063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7215 0.0006 -2.3164 4.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5524 -68.4543 -82.5086 0.0019 -5.1973 -0.0001

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