GENERAL INFO

Title: 000199361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 1 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: -947.427121229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7127 -0.8868 -0.1740 1.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8824 -137.0409 -135.9197 2.3827 2.2508 -5.0115

JOB |

Energies

Energy Value Units
SCF Done: -947.427032841 Eh
Zero-point correction 0.469448 Eh
Thermal correction to Energy 0.492899 Eh
Thermal correction to Enthalpy 0.493843 Eh
Thermal correction to Gibbs Free Energy 0.415827 Eh
Sum of electronic and zero-point Energies -946.957585 Eh
Sum of electronic and thermal Energies -946.934134 Eh
Sum of electronic and thermal Enthalpies -946.933190 Eh
Sum of electronic and thermal Free Energies -947.011206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6596 -0.8903 -0.4516 1.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0254 -134.5162 -138.9369 1.7569 2.7267 -4.8062

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