GENERAL INFO

Title: 000160090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 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: -1134.15040660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7159 -5.2160 3.5850 6.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3713 -149.0107 -148.5743 -6.2271 -2.6193 3.9090

JOB |

Energies

Energy Value Units
SCF Done: -1134.15042566 Eh
Zero-point correction 0.483623 Eh
Thermal correction to Energy 0.512579 Eh
Thermal correction to Enthalpy 0.513523 Eh
Thermal correction to Gibbs Free Energy 0.419529 Eh
Sum of electronic and zero-point Energies -1133.666802 Eh
Sum of electronic and thermal Energies -1133.637847 Eh
Sum of electronic and thermal Enthalpies -1133.636903 Eh
Sum of electronic and thermal Free Energies -1133.730897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6647 -5.2914 3.4830 6.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1727 -149.4843 -148.5981 -6.3613 -2.6889 3.8987

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