GENERAL INFO

Title: 000042349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 Cl 1 N 2 O 2
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: -1380.32083213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4686 0.6062 1.9974 2.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7689 -152.6639 -139.7273 2.1673 -2.0910 -6.3103

JOB |

Energies

Energy Value Units
SCF Done: -1380.32078467 Eh
Zero-point correction 0.373267 Eh
Thermal correction to Energy 0.394369 Eh
Thermal correction to Enthalpy 0.395313 Eh
Thermal correction to Gibbs Free Energy 0.321868 Eh
Sum of electronic and zero-point Energies -1379.947518 Eh
Sum of electronic and thermal Energies -1379.926416 Eh
Sum of electronic and thermal Enthalpies -1379.925472 Eh
Sum of electronic and thermal Free Energies -1379.998917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4878 0.4293 2.0386 2.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9462 -151.4869 -141.0506 2.5235 -2.1023 -7.7853

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