GENERAL INFO

Title: 000117597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 37 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: -833.065384351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1190 -0.4508 -1.9294 2.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6846 -122.9653 -130.1506 -1.8937 -9.0658 -1.3533

JOB |

Energies

Energy Value Units
SCF Done: -833.065318497 Eh
Zero-point correction 0.516683 Eh
Thermal correction to Energy 0.543336 Eh
Thermal correction to Enthalpy 0.544280 Eh
Thermal correction to Gibbs Free Energy 0.456287 Eh
Sum of electronic and zero-point Energies -832.548635 Eh
Sum of electronic and thermal Energies -832.521982 Eh
Sum of electronic and thermal Enthalpies -832.521038 Eh
Sum of electronic and thermal Free Energies -832.609032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1138 0.9677 1.7353 2.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4496 -124.0681 -129.0036 4.3907 8.3420 -2.9223

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