GENERAL INFO

Title: 000026649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -829.947238984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2804 3.2604 -0.4743 3.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1407 -123.8120 -116.0012 -7.5658 16.6902 4.8919

JOB |

Energies

Energy Value Units
SCF Done: -829.947146851 Eh
Zero-point correction 0.400207 Eh
Thermal correction to Energy 0.422598 Eh
Thermal correction to Enthalpy 0.423543 Eh
Thermal correction to Gibbs Free Energy 0.344514 Eh
Sum of electronic and zero-point Energies -829.546940 Eh
Sum of electronic and thermal Energies -829.524548 Eh
Sum of electronic and thermal Enthalpies -829.523604 Eh
Sum of electronic and thermal Free Energies -829.602632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2970 3.1869 0.8083 3.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2974 -122.7645 -117.5031 5.3196 17.2231 -5.5099

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