GENERAL INFO

Title: 000232366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139235
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: -1512.08448569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3746 -0.1641 1.0066 1.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4597 -101.2026 -99.5736 -1.4838 -3.3917 -2.7242

JOB |

Energies

Energy Value Units
SCF Done: -1512.08443516 Eh
Zero-point correction 0.194978 Eh
Thermal correction to Energy 0.210010 Eh
Thermal correction to Enthalpy 0.210954 Eh
Thermal correction to Gibbs Free Energy 0.149093 Eh
Sum of electronic and zero-point Energies -1511.889457 Eh
Sum of electronic and thermal Energies -1511.874426 Eh
Sum of electronic and thermal Enthalpies -1511.873481 Eh
Sum of electronic and thermal Free Energies -1511.935342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3807 0.6799 0.7566 1.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6327 -97.8532 -102.6529 0.4959 3.5399 2.0729

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