GENERAL INFO

Title: 000269852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26Cl2N4O2
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: -1837.37336008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3875 1.5846 0.0066 1.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0663 -140.0839 -154.1123 1.1635 4.8697 -1.6819

JOB |

Energies

Energy Value Units
SCF Done: -1837.37340695 Eh
Zero-point correction 0.401372 Eh
Thermal correction to Energy 0.426024 Eh
Thermal correction to Enthalpy 0.426969 Eh
Thermal correction to Gibbs Free Energy 0.343071 Eh
Sum of electronic and zero-point Energies -1836.972035 Eh
Sum of electronic and thermal Energies -1836.947383 Eh
Sum of electronic and thermal Enthalpies -1836.946438 Eh
Sum of electronic and thermal Free Energies -1837.030336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4310 1.5564 0.2277 1.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7707 -139.1295 -153.5769 -0.0960 4.5729 0.7924

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