GENERAL INFO

Title: 000026901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -884.061597603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9769 -3.7396 -0.7947 4.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6573 -124.4039 -116.3009 -2.9252 1.8150 1.1612

JOB |

Energies

Energy Value Units
SCF Done: -884.061585485 Eh
Zero-point correction 0.394665 Eh
Thermal correction to Energy 0.417282 Eh
Thermal correction to Enthalpy 0.418226 Eh
Thermal correction to Gibbs Free Energy 0.342755 Eh
Sum of electronic and zero-point Energies -883.666921 Eh
Sum of electronic and thermal Energies -883.644303 Eh
Sum of electronic and thermal Enthalpies -883.643359 Eh
Sum of electronic and thermal Free Energies -883.718830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9704 -3.7620 -0.6990 4.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2107 -124.6467 -116.3444 -3.2163 1.7644 1.4616

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