GENERAL INFO

Title: 000094823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 2 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: -1433.55441293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1238 -0.6430 -0.0011 5.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1235 -95.3165 -88.2363 6.7397 -0.0002 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -1433.55439680 Eh
Zero-point correction 0.136139 Eh
Thermal correction to Energy 0.149055 Eh
Thermal correction to Enthalpy 0.149999 Eh
Thermal correction to Gibbs Free Energy 0.094585 Eh
Sum of electronic and zero-point Energies -1433.418258 Eh
Sum of electronic and thermal Energies -1433.405342 Eh
Sum of electronic and thermal Enthalpies -1433.404398 Eh
Sum of electronic and thermal Free Energies -1433.459811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1461 0.4288 0.0000 5.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9853 -95.9737 -88.2362 5.8626 0.0001 -0.0001

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