GENERAL INFO

Title: 000123438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 N 2 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: -1112.95757245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0358 0.7525 -1.1051 4.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1110 -125.1862 -134.8100 -1.0377 -2.4293 2.6355

JOB |

Energies

Energy Value Units
SCF Done: -1112.95747805 Eh
Zero-point correction 0.478257 Eh
Thermal correction to Energy 0.502672 Eh
Thermal correction to Enthalpy 0.503616 Eh
Thermal correction to Gibbs Free Energy 0.424701 Eh
Sum of electronic and zero-point Energies -1112.479222 Eh
Sum of electronic and thermal Energies -1112.454806 Eh
Sum of electronic and thermal Enthalpies -1112.453862 Eh
Sum of electronic and thermal Free Energies -1112.532777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6856 -1.9127 0.9143 4.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0348 -127.4299 -135.9032 -5.9910 -2.3348 -0.8068

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