GENERAL INFO

Title: 000122295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 1 N 1 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: -1211.79540891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0859 -0.6753 -1.0312 4.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2182 -117.2855 -122.3795 -8.3726 3.2642 -0.2249

JOB |

Energies

Energy Value Units
SCF Done: -1211.79544913 Eh
Zero-point correction 0.343491 Eh
Thermal correction to Energy 0.363524 Eh
Thermal correction to Enthalpy 0.364468 Eh
Thermal correction to Gibbs Free Energy 0.293522 Eh
Sum of electronic and zero-point Energies -1211.451958 Eh
Sum of electronic and thermal Energies -1211.431925 Eh
Sum of electronic and thermal Enthalpies -1211.430981 Eh
Sum of electronic and thermal Free Energies -1211.501927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0444 0.8445 1.0743 4.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2114 -118.8722 -122.6368 8.0976 -1.2107 0.7988

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