GENERAL INFO

Title: 000238564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15Cl2NO2
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: -1552.48052900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1920 -1.3406 1.0514 2.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0088 -126.2958 -101.9973 -6.8509 7.2600 -7.6426

JOB |

Energies

Energy Value Units
SCF Done: -1552.48051993 Eh
Zero-point correction 0.243280 Eh
Thermal correction to Energy 0.260826 Eh
Thermal correction to Enthalpy 0.261770 Eh
Thermal correction to Gibbs Free Energy 0.194347 Eh
Sum of electronic and zero-point Energies -1552.237240 Eh
Sum of electronic and thermal Energies -1552.219694 Eh
Sum of electronic and thermal Enthalpies -1552.218749 Eh
Sum of electronic and thermal Free Energies -1552.286173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2565 -1.3488 -0.8922 2.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2159 -126.3463 -102.8950 8.3644 9.8060 5.5894

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