GENERAL INFO

Title: 000262544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26Cl2N2
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: -1729.84682023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1924 -0.1849 1.1785 1.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0876 -158.4896 -134.6773 -1.6941 -1.4908 -8.4777

JOB |

Energies

Energy Value Units
SCF Done: -1729.84658749 Eh
Zero-point correction 0.405992 Eh
Thermal correction to Energy 0.427791 Eh
Thermal correction to Enthalpy 0.428736 Eh
Thermal correction to Gibbs Free Energy 0.351882 Eh
Sum of electronic and zero-point Energies -1729.440595 Eh
Sum of electronic and thermal Energies -1729.418796 Eh
Sum of electronic and thermal Enthalpies -1729.417852 Eh
Sum of electronic and thermal Free Energies -1729.494706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1660 -0.4356 1.1152 1.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2785 -153.8473 -139.0771 -1.7034 -0.7420 -12.8187

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