GENERAL INFO

Title: 000019841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15267
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: -974.184088428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7709 0.9452 -1.8955 2.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7304 -74.1847 -81.8534 -2.3455 -6.8544 -2.2445

JOB |

Energies

Energy Value Units
SCF Done: -974.184105675 Eh
Zero-point correction 0.146530 Eh
Thermal correction to Energy 0.157383 Eh
Thermal correction to Enthalpy 0.158327 Eh
Thermal correction to Gibbs Free Energy 0.108772 Eh
Sum of electronic and zero-point Energies -974.037575 Eh
Sum of electronic and thermal Energies -974.026723 Eh
Sum of electronic and thermal Enthalpies -974.025779 Eh
Sum of electronic and thermal Free Energies -974.075334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7878 -0.9049 -1.9081 2.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0610 -73.7257 -81.6617 -2.8848 6.7629 2.5965

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