GENERAL INFO

Title: 000183327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 1 N 5
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: -1394.70599367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8288 -4.1249 2.2389 5.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5710 -150.4382 -139.7240 16.1756 -7.2941 1.8297

JOB |

Energies

Energy Value Units
SCF Done: -1394.70595647 Eh
Zero-point correction 0.387727 Eh
Thermal correction to Energy 0.411781 Eh
Thermal correction to Enthalpy 0.412725 Eh
Thermal correction to Gibbs Free Energy 0.331954 Eh
Sum of electronic and zero-point Energies -1394.318229 Eh
Sum of electronic and thermal Energies -1394.294175 Eh
Sum of electronic and thermal Enthalpies -1394.293231 Eh
Sum of electronic and thermal Free Energies -1394.374002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9416 -5.1246 0.0373 5.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5985 -153.1022 -140.5151 -13.1851 3.0453 2.9434

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