GENERAL INFO

Title: 000125343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 3 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: -1239.97872159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4889 -2.3015 -1.8648 10.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1738 -152.1269 -159.2666 -20.9189 -7.5621 7.6141

JOB |

Energies

Energy Value Units
SCF Done: -1239.97868739 Eh
Zero-point correction 0.427957 Eh
Thermal correction to Energy 0.456601 Eh
Thermal correction to Enthalpy 0.457546 Eh
Thermal correction to Gibbs Free Energy 0.363746 Eh
Sum of electronic and zero-point Energies -1239.550730 Eh
Sum of electronic and thermal Energies -1239.522086 Eh
Sum of electronic and thermal Enthalpies -1239.521142 Eh
Sum of electronic and thermal Free Energies -1239.614942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2877 2.9293 2.0905 10.8990

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4044 -156.1312 -156.9074 -10.4059 -13.3263 7.7106

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