GENERAL INFO

Title: 000297484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H34N2O3
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: -1002.09803900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7241 -0.1826 1.2274 1.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5553 -135.7313 -139.1791 -14.9046 15.2905 3.8925

JOB |

Energies

Energy Value Units
SCF Done: -1002.09796885 Eh
Zero-point correction 0.491336 Eh
Thermal correction to Energy 0.518634 Eh
Thermal correction to Enthalpy 0.519578 Eh
Thermal correction to Gibbs Free Energy 0.432670 Eh
Sum of electronic and zero-point Energies -1001.606632 Eh
Sum of electronic and thermal Energies -1001.579335 Eh
Sum of electronic and thermal Enthalpies -1001.578391 Eh
Sum of electronic and thermal Free Energies -1001.665299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6856 -0.0501 1.2620 1.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2995 -132.6901 -139.2522 -9.9400 -18.1520 -1.2827

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