GENERAL INFO

Title: 000234298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Cl2NO2
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: -1591.70657833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4759 -0.5904 -1.6921 3.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8596 -129.4055 -115.6056 -1.7318 -7.2592 10.3839

JOB |

Energies

Energy Value Units
SCF Done: -1591.70659119 Eh
Zero-point correction 0.271504 Eh
Thermal correction to Energy 0.289641 Eh
Thermal correction to Enthalpy 0.290585 Eh
Thermal correction to Gibbs Free Energy 0.223804 Eh
Sum of electronic and zero-point Energies -1591.435087 Eh
Sum of electronic and thermal Energies -1591.416950 Eh
Sum of electronic and thermal Enthalpies -1591.416006 Eh
Sum of electronic and thermal Free Energies -1591.482787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4847 -1.1548 1.3486 3.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2729 -129.6376 -112.4813 -4.9156 -8.7887 -8.0617

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