GENERAL INFO

Title: 000262181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168644
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: -1837.30521614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0020 -0.0002 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2825 -145.8696 -156.1596 -2.5869 19.5411 11.7864

JOB |

Energies

Energy Value Units
SCF Done: -1837.30510607 Eh
Zero-point correction 0.401203 Eh
Thermal correction to Energy 0.423581 Eh
Thermal correction to Enthalpy 0.424525 Eh
Thermal correction to Gibbs Free Energy 0.343811 Eh
Sum of electronic and zero-point Energies -1836.903903 Eh
Sum of electronic and thermal Energies -1836.881525 Eh
Sum of electronic and thermal Enthalpies -1836.880581 Eh
Sum of electronic and thermal Free Energies -1836.961295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0017 -0.0011 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6572 -164.6421 -142.0206 15.7863 -15.1882 8.9121

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