GENERAL INFO

Title: 000052249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 O 4
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: -1073.58232300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1814 -4.3425 0.2847 4.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6181 -119.9850 -139.7244 -26.1421 0.4844 6.6133

JOB |

Energies

Energy Value Units
SCF Done: -1073.58227228 Eh
Zero-point correction 0.430414 Eh
Thermal correction to Energy 0.456754 Eh
Thermal correction to Enthalpy 0.457698 Eh
Thermal correction to Gibbs Free Energy 0.367338 Eh
Sum of electronic and zero-point Energies -1073.151859 Eh
Sum of electronic and thermal Energies -1073.125518 Eh
Sum of electronic and thermal Enthalpies -1073.124574 Eh
Sum of electronic and thermal Free Energies -1073.214934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8147 -3.9330 -0.5521 4.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2949 -111.2149 -140.4253 25.4206 3.8715 -3.4695

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