GENERAL INFO

Title: 000129486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1096.37081464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1120 1.3477 2.0540 3.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8255 -144.5305 -153.2583 0.0893 -1.4261 0.4815

JOB |

Energies

Energy Value Units
SCF Done: -1096.37058585 Eh
Zero-point correction 0.444841 Eh
Thermal correction to Energy 0.467526 Eh
Thermal correction to Enthalpy 0.468470 Eh
Thermal correction to Gibbs Free Energy 0.391163 Eh
Sum of electronic and zero-point Energies -1095.925745 Eh
Sum of electronic and thermal Energies -1095.903060 Eh
Sum of electronic and thermal Enthalpies -1095.902115 Eh
Sum of electronic and thermal Free Energies -1095.979423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4290 1.3786 1.6424 3.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0868 -144.4585 -152.7447 1.6202 -1.1882 -2.4302

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