GENERAL INFO

Title: 000207120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1022.39750703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1698 -1.7728 -0.0820 1.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9823 -151.8623 -149.3988 -13.4784 -0.3884 5.1129

JOB |

Energies

Energy Value Units
SCF Done: -1022.39747863 Eh
Zero-point correction 0.459561 Eh
Thermal correction to Energy 0.484827 Eh
Thermal correction to Enthalpy 0.485771 Eh
Thermal correction to Gibbs Free Energy 0.401334 Eh
Sum of electronic and zero-point Energies -1021.937917 Eh
Sum of electronic and thermal Energies -1021.912652 Eh
Sum of electronic and thermal Enthalpies -1021.911707 Eh
Sum of electronic and thermal Free Energies -1021.996144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2341 1.7626 0.1326 1.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9101 -151.7581 -149.0801 13.6689 0.7765 5.1624

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