GENERAL INFO

Title: 000032771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 Cl 1 N 2 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: -1268.32062893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1662 -2.6868 3.4086 4.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4120 -130.0797 -120.5824 -18.9017 0.2883 6.9406

JOB |

Energies

Energy Value Units
SCF Done: -1268.32049217 Eh
Zero-point correction 0.381168 Eh
Thermal correction to Energy 0.403094 Eh
Thermal correction to Enthalpy 0.404038 Eh
Thermal correction to Gibbs Free Energy 0.326737 Eh
Sum of electronic and zero-point Energies -1267.939324 Eh
Sum of electronic and thermal Energies -1267.917398 Eh
Sum of electronic and thermal Enthalpies -1267.916454 Eh
Sum of electronic and thermal Free Energies -1267.993756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3742 4.0178 1.3227 4.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0669 -131.2041 -117.2274 -13.3978 11.3088 1.6881

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