GENERAL INFO

Title: 000208499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 3
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: -982.421818881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9957 -2.1937 0.3932 2.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1070 -133.1921 -129.9341 -3.8013 0.6878 4.5146

JOB |

Energies

Energy Value Units
SCF Done: -982.421840978 Eh
Zero-point correction 0.437031 Eh
Thermal correction to Energy 0.462805 Eh
Thermal correction to Enthalpy 0.463749 Eh
Thermal correction to Gibbs Free Energy 0.376364 Eh
Sum of electronic and zero-point Energies -981.984810 Eh
Sum of electronic and thermal Energies -981.959036 Eh
Sum of electronic and thermal Enthalpies -981.958092 Eh
Sum of electronic and thermal Free Energies -982.045477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3293 1.3747 -1.2774 2.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0479 -130.6723 -133.0676 3.3059 -0.7957 4.2790

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