GENERAL INFO

Title: 000245867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO
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: -1436.87897216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8430 -2.4859 1.5347 6.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8899 -104.3162 -96.6859 4.3371 -1.0381 1.3200

JOB |

Energies

Energy Value Units
SCF Done: -1436.87898747 Eh
Zero-point correction 0.188346 Eh
Thermal correction to Energy 0.202350 Eh
Thermal correction to Enthalpy 0.203294 Eh
Thermal correction to Gibbs Free Energy 0.145889 Eh
Sum of electronic and zero-point Energies -1436.690641 Eh
Sum of electronic and thermal Energies -1436.676638 Eh
Sum of electronic and thermal Enthalpies -1436.675694 Eh
Sum of electronic and thermal Free Energies -1436.733098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3503 -3.7473 -0.0798 6.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7825 -101.4534 -97.1811 8.0398 1.5685 -2.1683

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