GENERAL INFO

Title: 000225980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO
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: -1397.62711934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1362 2.4635 1.3300 4.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5116 -92.1752 -92.0801 5.5171 2.9232 -0.8553

JOB |

Energies

Energy Value Units
SCF Done: -1397.62706330 Eh
Zero-point correction 0.161803 Eh
Thermal correction to Energy 0.173942 Eh
Thermal correction to Enthalpy 0.174886 Eh
Thermal correction to Gibbs Free Energy 0.122743 Eh
Sum of electronic and zero-point Energies -1397.465260 Eh
Sum of electronic and thermal Energies -1397.453121 Eh
Sum of electronic and thermal Enthalpies -1397.452177 Eh
Sum of electronic and thermal Free Energies -1397.504321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9347 -2.8712 1.1064 4.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1117 -90.6527 -92.0867 7.7416 -2.7803 0.6437

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