GENERAL INFO

Title: 000058022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -922.165103477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5515 2.1862 -3.3573 4.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2893 -114.6074 -126.0432 22.3814 -5.7268 1.6561

JOB |

Energies

Energy Value Units
SCF Done: -922.165009034 Eh
Zero-point correction 0.404537 Eh
Thermal correction to Energy 0.425202 Eh
Thermal correction to Enthalpy 0.426146 Eh
Thermal correction to Gibbs Free Energy 0.354204 Eh
Sum of electronic and zero-point Energies -921.760472 Eh
Sum of electronic and thermal Energies -921.739807 Eh
Sum of electronic and thermal Enthalpies -921.738863 Eh
Sum of electronic and thermal Free Energies -921.810805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8039 -2.0125 -3.3396 4.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3151 -116.6191 -127.0009 21.4829 5.2338 -2.8138

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