GENERAL INFO

Title: 000053884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1227.88823312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7556 -0.4771 2.6672 2.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7860 -120.6905 -124.4739 -2.5156 -1.2368 -0.6819

JOB |

Energies

Energy Value Units
SCF Done: -1227.88819958 Eh
Zero-point correction 0.334680 Eh
Thermal correction to Energy 0.353619 Eh
Thermal correction to Enthalpy 0.354563 Eh
Thermal correction to Gibbs Free Energy 0.285580 Eh
Sum of electronic and zero-point Energies -1227.553519 Eh
Sum of electronic and thermal Energies -1227.534581 Eh
Sum of electronic and thermal Enthalpies -1227.533637 Eh
Sum of electronic and thermal Free Energies -1227.602619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7015 -0.2660 2.7109 2.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0147 -120.5605 -124.6967 -3.2836 -0.8487 -1.3821

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