GENERAL INFO

Title: 000205797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O3
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: -959.219077839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6380 0.4829 -0.7602 1.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9305 -122.2443 -127.4165 -3.9512 11.8141 -1.8251

JOB |

Energies

Energy Value Units
SCF Done: -959.219014396 Eh
Zero-point correction 0.396753 Eh
Thermal correction to Energy 0.421323 Eh
Thermal correction to Enthalpy 0.422268 Eh
Thermal correction to Gibbs Free Energy 0.339204 Eh
Sum of electronic and zero-point Energies -958.822261 Eh
Sum of electronic and thermal Energies -958.797691 Eh
Sum of electronic and thermal Enthalpies -958.796747 Eh
Sum of electronic and thermal Free Energies -958.879810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6142 -0.7894 0.4672 1.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3326 -122.0876 -128.3340 8.8160 -8.2132 1.4939

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