GENERAL INFO

Title: 000208683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 Cl 1 N 1 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: -1365.48248584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0168 0.1726 1.2029 1.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2355 -152.0184 -140.0821 6.5798 -15.3485 6.9647

JOB |

Energies

Energy Value Units
SCF Done: -1365.48244900 Eh
Zero-point correction 0.405615 Eh
Thermal correction to Energy 0.427767 Eh
Thermal correction to Enthalpy 0.428711 Eh
Thermal correction to Gibbs Free Energy 0.353001 Eh
Sum of electronic and zero-point Energies -1365.076834 Eh
Sum of electronic and thermal Energies -1365.054682 Eh
Sum of electronic and thermal Enthalpies -1365.053738 Eh
Sum of electronic and thermal Free Energies -1365.129448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0496 0.0362 -1.1859 1.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5755 -152.9738 -137.2622 -10.9069 13.7235 2.2738

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