GENERAL INFO

Title: 000232129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139419
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: -1548.86584208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6970 -0.0433 -1.2965 1.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8865 -104.3041 -100.1179 -12.4235 -7.5052 2.9089

JOB |

Energies

Energy Value Units
SCF Done: -1548.86581531 Eh
Zero-point correction 0.175635 Eh
Thermal correction to Energy 0.191658 Eh
Thermal correction to Enthalpy 0.192602 Eh
Thermal correction to Gibbs Free Energy 0.126741 Eh
Sum of electronic and zero-point Energies -1548.690180 Eh
Sum of electronic and thermal Energies -1548.674158 Eh
Sum of electronic and thermal Enthalpies -1548.673213 Eh
Sum of electronic and thermal Free Energies -1548.739075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7806 0.8342 0.9297 1.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1764 -105.2027 -97.7584 4.8139 -12.5647 2.5070

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