GENERAL INFO

Title: 000218036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15Cl2N3O2
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: -1737.92317149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4865 0.3209 -4.5859 4.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1303 -127.3452 -142.4050 2.6096 -11.0669 0.0954

JOB |

Energies

Energy Value Units
SCF Done: -1737.92317966 Eh
Zero-point correction 0.263894 Eh
Thermal correction to Energy 0.284339 Eh
Thermal correction to Enthalpy 0.285283 Eh
Thermal correction to Gibbs Free Energy 0.210168 Eh
Sum of electronic and zero-point Energies -1737.659285 Eh
Sum of electronic and thermal Energies -1737.638841 Eh
Sum of electronic and thermal Enthalpies -1737.637897 Eh
Sum of electronic and thermal Free Energies -1737.713012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6572 4.5383 -0.0153 4.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6889 -143.4810 -127.1934 10.1431 1.8808 1.4540

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