GENERAL INFO

Title: 000004891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 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: -997.093893661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1454 -6.6809 -0.1393 7.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0400 -157.1520 -133.0049 3.1784 -0.9750 -1.0293

JOB |

Energies

Energy Value Units
SCF Done: -997.093877963 Eh
Zero-point correction 0.397750 Eh
Thermal correction to Energy 0.417841 Eh
Thermal correction to Enthalpy 0.418785 Eh
Thermal correction to Gibbs Free Energy 0.347273 Eh
Sum of electronic and zero-point Energies -996.696128 Eh
Sum of electronic and thermal Energies -996.676037 Eh
Sum of electronic and thermal Enthalpies -996.675093 Eh
Sum of electronic and thermal Free Energies -996.746605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7020 -6.8703 0.2061 7.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1347 -157.4250 -133.0623 -0.8747 -1.0254 1.3165

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