GENERAL INFO

Title: 000209609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -942.945581569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0180 1.7649 1.2074 5.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5789 -124.2947 -133.8834 -9.5041 -8.3109 2.6990

JOB |

Energies

Energy Value Units
SCF Done: -942.945531657 Eh
Zero-point correction 0.397493 Eh
Thermal correction to Energy 0.419521 Eh
Thermal correction to Enthalpy 0.420466 Eh
Thermal correction to Gibbs Free Energy 0.342197 Eh
Sum of electronic and zero-point Energies -942.548039 Eh
Sum of electronic and thermal Energies -942.526010 Eh
Sum of electronic and thermal Enthalpies -942.525066 Eh
Sum of electronic and thermal Free Energies -942.603334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4155 0.6079 -0.2218 5.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4194 -128.9679 -133.9875 -2.4690 0.2761 -3.4119

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