GENERAL INFO

Title: 000022308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1098.74276891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7241 0.6182 -0.8119 1.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8612 -149.6344 -161.1317 0.7524 -0.0747 3.7767

JOB |

Energies

Energy Value Units
SCF Done: -1098.74277287 Eh
Zero-point correction 0.485016 Eh
Thermal correction to Energy 0.512349 Eh
Thermal correction to Enthalpy 0.513294 Eh
Thermal correction to Gibbs Free Energy 0.426994 Eh
Sum of electronic and zero-point Energies -1098.257757 Eh
Sum of electronic and thermal Energies -1098.230424 Eh
Sum of electronic and thermal Enthalpies -1098.229479 Eh
Sum of electronic and thermal Free Energies -1098.315779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8817 0.2466 -0.8546 1.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1626 -148.7424 -161.3508 1.1362 1.9414 -2.1953

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