GENERAL INFO

Title: 000124589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 3
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: -828.277408697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3967 -0.7199 0.3870 2.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5260 -128.5143 -115.7821 5.7771 -2.2126 -5.7594

JOB |

Energies

Energy Value Units
SCF Done: -828.277299927 Eh
Zero-point correction 0.434194 Eh
Thermal correction to Energy 0.455419 Eh
Thermal correction to Enthalpy 0.456363 Eh
Thermal correction to Gibbs Free Energy 0.384928 Eh
Sum of electronic and zero-point Energies -827.843106 Eh
Sum of electronic and thermal Energies -827.821881 Eh
Sum of electronic and thermal Enthalpies -827.820937 Eh
Sum of electronic and thermal Free Energies -827.892372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3194 0.7891 0.6350 2.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5747 -114.4449 -128.7831 -5.2176 -3.5356 -3.5692

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