GENERAL INFO

Title: 000155414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96077
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: -974.188321466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9299 -2.6140 0.9873 2.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1333 -68.8475 -79.5580 5.4215 -5.9027 -5.3411

JOB |

Energies

Energy Value Units
SCF Done: -974.188307617 Eh
Zero-point correction 0.147859 Eh
Thermal correction to Energy 0.159061 Eh
Thermal correction to Enthalpy 0.160006 Eh
Thermal correction to Gibbs Free Energy 0.109437 Eh
Sum of electronic and zero-point Energies -974.040448 Eh
Sum of electronic and thermal Energies -974.029246 Eh
Sum of electronic and thermal Enthalpies -974.028302 Eh
Sum of electronic and thermal Free Energies -974.078871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9156 -2.7806 -0.3197 2.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4323 -67.2741 -81.5092 -7.5416 -4.5023 2.1945

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