GENERAL INFO

Title: 000124163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 N 1 O 6
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: -1170.96108235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9487 0.6374 -1.4717 3.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4523 -142.0062 -147.8333 -3.9413 10.0288 2.3733

JOB |

Energies

Energy Value Units
SCF Done: -1170.96106580 Eh
Zero-point correction 0.466281 Eh
Thermal correction to Energy 0.492590 Eh
Thermal correction to Enthalpy 0.493534 Eh
Thermal correction to Gibbs Free Energy 0.406793 Eh
Sum of electronic and zero-point Energies -1170.494785 Eh
Sum of electronic and thermal Energies -1170.468476 Eh
Sum of electronic and thermal Enthalpies -1170.467531 Eh
Sum of electronic and thermal Free Energies -1170.554273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4496 -1.7203 1.5182 3.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8788 -143.8126 -148.1011 0.1803 -8.1804 6.1111

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