GENERAL INFO

Title: 000244906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30Cl2N2
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: -1808.33393279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7099 -1.3098 -0.9513 1.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9456 -155.7823 -163.1895 -0.8492 1.6186 13.4005

JOB |

Energies

Energy Value Units
SCF Done: -1808.33388648 Eh
Zero-point correction 0.462606 Eh
Thermal correction to Energy 0.487931 Eh
Thermal correction to Enthalpy 0.488875 Eh
Thermal correction to Gibbs Free Energy 0.404627 Eh
Sum of electronic and zero-point Energies -1807.871281 Eh
Sum of electronic and thermal Energies -1807.845956 Eh
Sum of electronic and thermal Enthalpies -1807.845012 Eh
Sum of electronic and thermal Free Energies -1807.929259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7449 0.9335 1.3030 1.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0162 -164.8356 -154.1319 0.3890 -2.1975 12.9203

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