GENERAL INFO

Title: 000255507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9Cl2NO2
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: -1548.91209607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4072 0.6135 -2.4001 4.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1241 -102.6799 -110.3960 -15.6296 16.3362 -0.9997

JOB |

Energies

Energy Value Units
SCF Done: -1548.91210970 Eh
Zero-point correction 0.177975 Eh
Thermal correction to Energy 0.192434 Eh
Thermal correction to Enthalpy 0.193378 Eh
Thermal correction to Gibbs Free Energy 0.134805 Eh
Sum of electronic and zero-point Energies -1548.734135 Eh
Sum of electronic and thermal Energies -1548.719676 Eh
Sum of electronic and thermal Enthalpies -1548.718732 Eh
Sum of electronic and thermal Free Energies -1548.777305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0286 2.3909 1.6893 4.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4109 -96.7338 -109.5025 21.4834 5.3091 -2.4857

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