GENERAL INFO

Title: 000211286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26Cl2N2O3
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: -1917.16232795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6334 2.4101 -3.1203 3.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2688 -172.5721 -156.6400 -8.9089 -7.1746 -3.6085

JOB |

Energies

Energy Value Units
SCF Done: -1917.16229750 Eh
Zero-point correction 0.410745 Eh
Thermal correction to Energy 0.436441 Eh
Thermal correction to Enthalpy 0.437385 Eh
Thermal correction to Gibbs Free Energy 0.350510 Eh
Sum of electronic and zero-point Energies -1916.751553 Eh
Sum of electronic and thermal Energies -1916.725856 Eh
Sum of electronic and thermal Enthalpies -1916.724912 Eh
Sum of electronic and thermal Free Energies -1916.811787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3729 -1.5893 -2.7915 3.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0377 -175.8376 -154.1654 5.0277 -1.2266 8.3872

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