GENERAL INFO

Title: 000044581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 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: -976.019123678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3515 -5.4804 0.0413 5.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7653 -132.0602 -137.2527 -25.3253 -7.8759 -0.8238

JOB |

Energies

Energy Value Units
SCF Done: -976.019144468 Eh
Zero-point correction 0.385078 Eh
Thermal correction to Energy 0.405986 Eh
Thermal correction to Enthalpy 0.406930 Eh
Thermal correction to Gibbs Free Energy 0.332630 Eh
Sum of electronic and zero-point Energies -975.634067 Eh
Sum of electronic and thermal Energies -975.613159 Eh
Sum of electronic and thermal Enthalpies -975.612214 Eh
Sum of electronic and thermal Free Energies -975.686514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3520 5.4803 -0.0580 5.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5875 -131.8196 -137.4450 25.2746 7.4657 -1.3417

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