GENERAL INFO

Title: 000042470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 35 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: -1063.07753889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8035 -1.9860 1.5597 2.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5695 -161.8610 -152.2533 24.3462 7.1903 4.5122

JOB |

Energies

Energy Value Units
SCF Done: -1063.07745872 Eh
Zero-point correction 0.524951 Eh
Thermal correction to Energy 0.552821 Eh
Thermal correction to Enthalpy 0.553765 Eh
Thermal correction to Gibbs Free Energy 0.459791 Eh
Sum of electronic and zero-point Energies -1062.552508 Eh
Sum of electronic and thermal Energies -1062.524638 Eh
Sum of electronic and thermal Enthalpies -1062.523694 Eh
Sum of electronic and thermal Free Energies -1062.617667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7914 -1.1409 -2.2576 2.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6090 -156.4754 -157.5206 -25.0543 -3.4710 -6.7174

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