GENERAL INFO

Title: 000109909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -811.406492691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.0367 -0.2370 -0.5767 21.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
56.8860 -118.0735 -108.4822 -11.1410 -6.8586 -2.7985

JOB |

Energies

Energy Value Units
SCF Done: -811.406526739 Eh
Zero-point correction 0.430477 Eh
Thermal correction to Energy 0.453777 Eh
Thermal correction to Enthalpy 0.454721 Eh
Thermal correction to Gibbs Free Energy 0.373008 Eh
Sum of electronic and zero-point Energies -810.976050 Eh
Sum of electronic and thermal Energies -810.952750 Eh
Sum of electronic and thermal Enthalpies -810.951806 Eh
Sum of electronic and thermal Free Energies -811.033518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.3354 0.5533 0.0257 23.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
78.0110 -118.4934 -107.9694 14.0803 -0.5810 1.3644

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