GENERAL INFO

Title: 000105622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 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: -1061.89119116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6325 1.5787 -0.2777 1.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0201 -148.2237 -145.5394 -0.7257 -5.8225 -8.9926

JOB |

Energies

Energy Value Units
SCF Done: -1061.89119439 Eh
Zero-point correction 0.498903 Eh
Thermal correction to Energy 0.527306 Eh
Thermal correction to Enthalpy 0.528251 Eh
Thermal correction to Gibbs Free Energy 0.435480 Eh
Sum of electronic and zero-point Energies -1061.392291 Eh
Sum of electronic and thermal Energies -1061.363888 Eh
Sum of electronic and thermal Enthalpies -1061.362944 Eh
Sum of electronic and thermal Free Energies -1061.455714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8182 -1.4212 0.5303 1.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7870 -140.1571 -153.9225 1.7920 6.1954 5.0960

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