GENERAL INFO

Title: 000244922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl2NO3
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: -1625.27350641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6029 3.7589 -0.8808 4.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7608 -127.3301 -110.2627 15.8242 3.2288 0.6437

JOB |

Energies

Energy Value Units
SCF Done: -1625.27346645 Eh
Zero-point correction 0.202796 Eh
Thermal correction to Energy 0.220173 Eh
Thermal correction to Enthalpy 0.221117 Eh
Thermal correction to Gibbs Free Energy 0.153386 Eh
Sum of electronic and zero-point Energies -1625.070670 Eh
Sum of electronic and thermal Energies -1625.053293 Eh
Sum of electronic and thermal Enthalpies -1625.052349 Eh
Sum of electronic and thermal Free Energies -1625.120081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8016 4.0717 -0.5016 4.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5998 -119.6523 -109.1554 19.5795 4.3457 2.8626

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