GENERAL INFO

Title: 000068800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1136.82036707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6116 0.4311 1.0344 1.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2586 -155.6409 -160.4160 -1.4734 4.1905 5.8952

JOB |

Energies

Energy Value Units
SCF Done: -1136.82040367 Eh
Zero-point correction 0.493891 Eh
Thermal correction to Energy 0.520578 Eh
Thermal correction to Enthalpy 0.521522 Eh
Thermal correction to Gibbs Free Energy 0.434695 Eh
Sum of electronic and zero-point Energies -1136.326513 Eh
Sum of electronic and thermal Energies -1136.299826 Eh
Sum of electronic and thermal Enthalpies -1136.298882 Eh
Sum of electronic and thermal Free Energies -1136.385709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5822 0.5471 1.0242 1.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7833 -154.8661 -161.1414 -1.5306 4.5645 5.5071

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