GENERAL INFO

Title: 000236225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136563
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: -1512.04139802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8344 0.2407 -1.0416 3.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1539 -100.2057 -110.3482 -0.9819 -6.2417 0.8735

JOB |

Energies

Energy Value Units
SCF Done: -1512.04135736 Eh
Zero-point correction 0.192699 Eh
Thermal correction to Energy 0.208337 Eh
Thermal correction to Enthalpy 0.209281 Eh
Thermal correction to Gibbs Free Energy 0.147793 Eh
Sum of electronic and zero-point Energies -1511.848659 Eh
Sum of electronic and thermal Energies -1511.833020 Eh
Sum of electronic and thermal Enthalpies -1511.832076 Eh
Sum of electronic and thermal Free Energies -1511.893564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6053 1.3545 1.0089 3.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3124 -109.4418 -98.4676 -6.1835 -5.6831 -0.7834

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