GENERAL INFO

Title: 000038361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1018.15093041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0175 2.6663 3.4287 5.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2524 -142.4990 -137.0874 -3.8969 9.9854 -1.3668

JOB |

Energies

Energy Value Units
SCF Done: -1018.15089807 Eh
Zero-point correction 0.407157 Eh
Thermal correction to Energy 0.427609 Eh
Thermal correction to Enthalpy 0.428554 Eh
Thermal correction to Gibbs Free Energy 0.355688 Eh
Sum of electronic and zero-point Energies -1017.743742 Eh
Sum of electronic and thermal Energies -1017.723289 Eh
Sum of electronic and thermal Enthalpies -1017.722344 Eh
Sum of electronic and thermal Free Energies -1017.795210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0620 -2.6853 3.3607 5.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0497 -142.5826 -137.3871 -4.0358 -9.8165 1.4991

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