GENERAL INFO

Title: 000013741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -719.320678586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9816 -5.4965 -0.1612 8.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9930 -81.5592 -102.5313 4.7220 5.9693 -0.1708

JOB |

Energies

Energy Value Units
SCF Done: -719.320662059 Eh
Zero-point correction 0.435516 Eh
Thermal correction to Energy 0.456630 Eh
Thermal correction to Enthalpy 0.457575 Eh
Thermal correction to Gibbs Free Energy 0.383152 Eh
Sum of electronic and zero-point Energies -718.885146 Eh
Sum of electronic and thermal Energies -718.864032 Eh
Sum of electronic and thermal Enthalpies -718.863087 Eh
Sum of electronic and thermal Free Energies -718.937510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3777 4.9359 -0.0046 9.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6844 -82.5622 -102.5949 -5.2204 -5.6209 -0.6083

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