GENERAL INFO

Title: 000048292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1076.89448740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0289 7.1730 0.1759 10.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7323 -119.1865 -140.6214 3.5393 5.4395 -5.7235

JOB |

Energies

Energy Value Units
SCF Done: -1076.89443770 Eh
Zero-point correction 0.468070 Eh
Thermal correction to Energy 0.493818 Eh
Thermal correction to Enthalpy 0.494762 Eh
Thermal correction to Gibbs Free Energy 0.411331 Eh
Sum of electronic and zero-point Energies -1076.426368 Eh
Sum of electronic and thermal Energies -1076.400620 Eh
Sum of electronic and thermal Enthalpies -1076.399676 Eh
Sum of electronic and thermal Free Energies -1076.483106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4038 -6.4141 0.5499 10.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8914 -119.6031 -140.8597 4.1631 -5.3532 4.7521

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