GENERAL INFO

Title: 000276705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174577
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: -1917.23569855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6060 4.8256 -1.5935 7.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5969 -160.9902 -163.9352 8.2314 13.4511 12.0575

JOB |

Energies

Energy Value Units
SCF Done: -1917.23552264 Eh
Zero-point correction 0.409392 Eh
Thermal correction to Energy 0.435981 Eh
Thermal correction to Enthalpy 0.436925 Eh
Thermal correction to Gibbs Free Energy 0.349738 Eh
Sum of electronic and zero-point Energies -1916.826131 Eh
Sum of electronic and thermal Energies -1916.799541 Eh
Sum of electronic and thermal Enthalpies -1916.798597 Eh
Sum of electronic and thermal Free Energies -1916.885785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6797 -3.5289 -0.4230 7.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1387 -163.3135 -157.9930 -3.9817 -12.0388 13.9214

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