GENERAL INFO

Title: 000229651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl2NO2
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: -1510.76287867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9197 -0.2614 -0.4318 2.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2350 -95.4058 -100.9735 -9.6454 5.8664 -2.6332

JOB |

Energies

Energy Value Units
SCF Done: -1510.76287707 Eh
Zero-point correction 0.169608 Eh
Thermal correction to Energy 0.184192 Eh
Thermal correction to Enthalpy 0.185136 Eh
Thermal correction to Gibbs Free Energy 0.126101 Eh
Sum of electronic and zero-point Energies -1510.593269 Eh
Sum of electronic and thermal Energies -1510.578685 Eh
Sum of electronic and thermal Enthalpies -1510.577741 Eh
Sum of electronic and thermal Free Energies -1510.636776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9253 -0.0459 0.4669 2.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3294 -94.3577 -102.1497 11.7156 1.4642 -0.5781

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