GENERAL INFO

Title: 000245811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl2NO
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: -1357.15761965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5943 2.0431 -2.4804 3.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4395 -79.8170 -90.5349 2.3354 -9.3730 -3.8938

JOB |

Energies

Energy Value Units
SCF Done: -1357.15767514 Eh
Zero-point correction 0.109284 Eh
Thermal correction to Energy 0.120535 Eh
Thermal correction to Enthalpy 0.121479 Eh
Thermal correction to Gibbs Free Energy 0.070339 Eh
Sum of electronic and zero-point Energies -1357.048391 Eh
Sum of electronic and thermal Energies -1357.037140 Eh
Sum of electronic and thermal Enthalpies -1357.036196 Eh
Sum of electronic and thermal Free Energies -1357.087336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8418 -0.3654 -3.1364 3.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5992 -85.9204 -84.8737 -2.3235 11.4336 6.2933

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