GENERAL INFO

Title: 000026978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18907
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: -1098.72137189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4980 -1.2606 -1.2539 1.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7287 -163.8037 -148.5131 -4.5079 2.0265 -1.5914

JOB |

Energies

Energy Value Units
SCF Done: -1098.72120792 Eh
Zero-point correction 0.484041 Eh
Thermal correction to Energy 0.510965 Eh
Thermal correction to Enthalpy 0.511909 Eh
Thermal correction to Gibbs Free Energy 0.425035 Eh
Sum of electronic and zero-point Energies -1098.237167 Eh
Sum of electronic and thermal Energies -1098.210243 Eh
Sum of electronic and thermal Enthalpies -1098.209299 Eh
Sum of electronic and thermal Free Energies -1098.296173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3336 1.3153 -1.2526 1.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9191 -164.7786 -148.7613 -0.9770 -1.8518 1.4831

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