GENERAL INFO

Title: 000190392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 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: -1099.94330569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5127 0.4807 0.8541 2.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2135 -169.9416 -160.1614 -10.1333 2.4378 -2.2288

JOB |

Energies

Energy Value Units
SCF Done: -1099.94321328 Eh
Zero-point correction 0.509671 Eh
Thermal correction to Energy 0.536306 Eh
Thermal correction to Enthalpy 0.537251 Eh
Thermal correction to Gibbs Free Energy 0.453964 Eh
Sum of electronic and zero-point Energies -1099.433543 Eh
Sum of electronic and thermal Energies -1099.406907 Eh
Sum of electronic and thermal Enthalpies -1099.405963 Eh
Sum of electronic and thermal Free Energies -1099.489249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4943 -0.6533 0.7893 2.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8433 -170.8284 -159.7549 -8.5726 -3.8719 0.7945

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