GENERAL INFO

Title: 000031913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -866.323315513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6870 -0.0797 -0.7734 1.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4125 -125.0890 -127.2902 -3.4308 -3.9902 -0.4457

JOB |

Energies

Energy Value Units
SCF Done: -866.323162757 Eh
Zero-point correction 0.440981 Eh
Thermal correction to Energy 0.461704 Eh
Thermal correction to Enthalpy 0.462648 Eh
Thermal correction to Gibbs Free Energy 0.389408 Eh
Sum of electronic and zero-point Energies -865.882181 Eh
Sum of electronic and thermal Energies -865.861459 Eh
Sum of electronic and thermal Enthalpies -865.860515 Eh
Sum of electronic and thermal Free Energies -865.933755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6907 -0.0935 0.7691 1.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6447 -125.0009 -127.4004 2.4872 4.5034 0.0785

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