GENERAL INFO

Title: 000020742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 Cl 2 N 3 O 1
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: -1744.89819110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6354 0.9291 -0.0285 4.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0695 -151.4157 -138.9154 2.5377 -0.1003 0.4327

JOB |

Energies

Energy Value Units
SCF Done: -1744.89819080 Eh
Zero-point correction 0.381678 Eh
Thermal correction to Energy 0.406320 Eh
Thermal correction to Enthalpy 0.407264 Eh
Thermal correction to Gibbs Free Energy 0.321859 Eh
Sum of electronic and zero-point Energies -1744.516513 Eh
Sum of electronic and thermal Energies -1744.491871 Eh
Sum of electronic and thermal Enthalpies -1744.490927 Eh
Sum of electronic and thermal Free Energies -1744.576332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6358 0.9281 0.0078 4.7277

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1144 -151.4680 -138.9007 2.2316 0.0115 -0.0368

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