GENERAL INFO

Title: 000276566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174625
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: -1472.73584900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4313 -1.3829 0.9295 2.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2744 -95.7254 -94.2144 0.8123 -3.0543 6.2846

JOB |

Energies

Energy Value Units
SCF Done: -1472.73587283 Eh
Zero-point correction 0.165953 Eh
Thermal correction to Energy 0.179569 Eh
Thermal correction to Enthalpy 0.180513 Eh
Thermal correction to Gibbs Free Energy 0.122819 Eh
Sum of electronic and zero-point Energies -1472.569919 Eh
Sum of electronic and thermal Energies -1472.556304 Eh
Sum of electronic and thermal Enthalpies -1472.555360 Eh
Sum of electronic and thermal Free Energies -1472.613054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4649 -1.4351 0.7440 2.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9440 -96.9258 -92.6239 1.5552 -2.3693 5.8241

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