GENERAL INFO

Title: 000209278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 3 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: -1053.53363772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6619 1.3758 1.3403 4.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2462 -144.0847 -149.3177 9.9914 19.2758 -0.0925

JOB |

Energies

Energy Value Units
SCF Done: -1053.53363346 Eh
Zero-point correction 0.429423 Eh
Thermal correction to Energy 0.454652 Eh
Thermal correction to Enthalpy 0.455596 Eh
Thermal correction to Gibbs Free Energy 0.371406 Eh
Sum of electronic and zero-point Energies -1053.104210 Eh
Sum of electronic and thermal Energies -1053.078982 Eh
Sum of electronic and thermal Enthalpies -1053.078038 Eh
Sum of electronic and thermal Free Energies -1053.162227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8443 1.4737 0.3868 4.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3361 -151.9183 -144.4948 -18.0154 -0.0984 -0.4611

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