GENERAL INFO

Title: 000086241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 3 O 5
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: -1164.79272854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7539 4.7847 -2.2524 7.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7905 -132.8981 -145.8339 9.0249 -11.6270 3.5682

JOB |

Energies

Energy Value Units
SCF Done: -1164.79270497 Eh
Zero-point correction 0.423658 Eh
Thermal correction to Energy 0.450419 Eh
Thermal correction to Enthalpy 0.451363 Eh
Thermal correction to Gibbs Free Energy 0.364122 Eh
Sum of electronic and zero-point Energies -1164.369047 Eh
Sum of electronic and thermal Energies -1164.342286 Eh
Sum of electronic and thermal Enthalpies -1164.341342 Eh
Sum of electronic and thermal Free Energies -1164.428583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2763 3.4922 3.0806 7.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4123 -128.7190 -147.2948 -4.6368 -11.7073 0.4167

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