GENERAL INFO

Title: 000225349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO2
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: -1512.08766202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9212 2.1061 -0.2912 2.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7517 -108.6988 -103.5342 -5.8924 -0.7772 0.5797

JOB |

Energies

Energy Value Units
SCF Done: -1512.08761787 Eh
Zero-point correction 0.192766 Eh
Thermal correction to Energy 0.208332 Eh
Thermal correction to Enthalpy 0.209276 Eh
Thermal correction to Gibbs Free Energy 0.147918 Eh
Sum of electronic and zero-point Energies -1511.894852 Eh
Sum of electronic and thermal Energies -1511.879286 Eh
Sum of electronic and thermal Enthalpies -1511.878342 Eh
Sum of electronic and thermal Free Energies -1511.939700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0845 1.9588 0.1695 2.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8637 -107.8672 -103.5759 7.4353 0.5656 -0.3285

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