GENERAL INFO

Title: 000050057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 3
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: -959.222427523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7780 -0.9282 1.1061 2.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4707 -124.4139 -129.7206 -7.2512 4.9674 0.7416

JOB |

Energies

Energy Value Units
SCF Done: -959.222439421 Eh
Zero-point correction 0.399610 Eh
Thermal correction to Energy 0.423488 Eh
Thermal correction to Enthalpy 0.424432 Eh
Thermal correction to Gibbs Free Energy 0.341623 Eh
Sum of electronic and zero-point Energies -958.822829 Eh
Sum of electronic and thermal Energies -958.798951 Eh
Sum of electronic and thermal Enthalpies -958.798007 Eh
Sum of electronic and thermal Free Energies -958.880816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7726 -0.9829 1.0672 2.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4300 -124.4775 -129.7892 -7.4446 4.5716 1.0720

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