GENERAL INFO

Title: 000209484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1290.33062860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3657 -0.8358 0.0629 1.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7015 -143.7755 -123.6269 1.9913 1.6289 -0.9406

JOB |

Energies

Energy Value Units
SCF Done: -1290.33055810 Eh
Zero-point correction 0.405216 Eh
Thermal correction to Energy 0.425497 Eh
Thermal correction to Enthalpy 0.426441 Eh
Thermal correction to Gibbs Free Energy 0.355039 Eh
Sum of electronic and zero-point Energies -1289.925342 Eh
Sum of electronic and thermal Energies -1289.905062 Eh
Sum of electronic and thermal Enthalpies -1289.904117 Eh
Sum of electronic and thermal Free Energies -1289.975520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5863 0.2173 -0.0597 1.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7903 -142.9209 -123.6439 0.1723 -2.0292 0.2153

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