GENERAL INFO

Title: 000241421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20Cl2N2
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: -1574.01664293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8722 -0.1345 -0.2904 2.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9087 -144.3656 -115.9346 -0.9130 2.8155 -6.6452

JOB |

Energies

Energy Value Units
SCF Done: -1574.01659032 Eh
Zero-point correction 0.314535 Eh
Thermal correction to Energy 0.332703 Eh
Thermal correction to Enthalpy 0.333647 Eh
Thermal correction to Gibbs Free Energy 0.263692 Eh
Sum of electronic and zero-point Energies -1573.702055 Eh
Sum of electronic and thermal Energies -1573.683888 Eh
Sum of electronic and thermal Enthalpies -1573.682943 Eh
Sum of electronic and thermal Free Energies -1573.752898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8823 0.1288 0.1600 2.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6875 -145.0919 -115.0613 -0.4206 -1.9924 4.8677

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