GENERAL INFO

Title: 000169387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -722.873709294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.0132 -2.0797 2.1008 18.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0024 -99.8230 -103.6929 -10.4341 11.4130 -0.1896

JOB |

Energies

Energy Value Units
SCF Done: -722.873683696 Eh
Zero-point correction 0.500326 Eh
Thermal correction to Energy 0.524459 Eh
Thermal correction to Enthalpy 0.525403 Eh
Thermal correction to Gibbs Free Energy 0.442500 Eh
Sum of electronic and zero-point Energies -722.373358 Eh
Sum of electronic and thermal Energies -722.349225 Eh
Sum of electronic and thermal Enthalpies -722.348281 Eh
Sum of electronic and thermal Free Energies -722.431183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.2584 2.3143 1.6368 18.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0873 -99.5543 -104.1719 -11.5250 -9.5164 0.0545

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