GENERAL INFO

Title: 000247898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO2
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: -1472.82633435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2386 -0.4204 -0.0003 2.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2719 -96.1927 -97.2794 -10.6435 0.0028 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1472.82634224 Eh
Zero-point correction 0.165625 Eh
Thermal correction to Energy 0.179748 Eh
Thermal correction to Enthalpy 0.180692 Eh
Thermal correction to Gibbs Free Energy 0.122341 Eh
Sum of electronic and zero-point Energies -1472.660717 Eh
Sum of electronic and thermal Energies -1472.646594 Eh
Sum of electronic and thermal Enthalpies -1472.645650 Eh
Sum of electronic and thermal Free Energies -1472.704001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2641 0.2444 0.0003 2.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7241 -94.3099 -97.2785 10.8631 -0.0027 0.0009

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