GENERAL INFO

Title: 000047246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -810.597865945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2548 0.3772 0.1368 16.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
204.2055 -95.7569 -106.0496 2.0604 0.0602 -6.9559

JOB |

Energies

Energy Value Units
SCF Done: -810.597951239 Eh
Zero-point correction 0.428605 Eh
Thermal correction to Energy 0.449400 Eh
Thermal correction to Enthalpy 0.450345 Eh
Thermal correction to Gibbs Free Energy 0.376854 Eh
Sum of electronic and zero-point Energies -810.169346 Eh
Sum of electronic and thermal Energies -810.148551 Eh
Sum of electronic and thermal Enthalpies -810.147607 Eh
Sum of electronic and thermal Free Energies -810.221097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2793 0.2931 0.2954 12.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
192.3871 -92.9028 -108.8950 2.0861 1.3257 -3.2940

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