GENERAL INFO

Title: 000064492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 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: -868.741866807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3602 0.9303 -0.1841 1.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7917 -131.3548 -126.4966 0.9183 2.1955 -1.1088

JOB |

Energies

Energy Value Units
SCF Done: -868.741881357 Eh
Zero-point correction 0.489762 Eh
Thermal correction to Energy 0.509696 Eh
Thermal correction to Enthalpy 0.510640 Eh
Thermal correction to Gibbs Free Energy 0.439807 Eh
Sum of electronic and zero-point Energies -868.252119 Eh
Sum of electronic and thermal Energies -868.232186 Eh
Sum of electronic and thermal Enthalpies -868.231242 Eh
Sum of electronic and thermal Free Energies -868.302074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3603 0.9320 -0.1753 1.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8823 -131.3773 -126.4784 0.8302 2.1770 -1.1320

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