GENERAL INFO

Title: 000128172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66261
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: -1099.93739160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4476 0.1818 1.9406 4.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9895 -148.6307 -160.5930 12.7637 10.1436 5.3521

JOB |

Energies

Energy Value Units
SCF Done: -1099.93735920 Eh
Zero-point correction 0.511087 Eh
Thermal correction to Energy 0.536858 Eh
Thermal correction to Enthalpy 0.537802 Eh
Thermal correction to Gibbs Free Energy 0.456922 Eh
Sum of electronic and zero-point Energies -1099.426272 Eh
Sum of electronic and thermal Energies -1099.400501 Eh
Sum of electronic and thermal Enthalpies -1099.399557 Eh
Sum of electronic and thermal Free Energies -1099.480437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4453 -0.1536 -1.9497 4.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1472 -148.8231 -160.2137 -11.5172 -10.2527 5.7891

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