GENERAL INFO

Title: 000036097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 1 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: -1056.68202339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2002 -3.0208 -0.6808 6.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5150 -121.7335 -141.0192 -1.1050 1.7716 2.4733

JOB |

Energies

Energy Value Units
SCF Done: -1056.68204457 Eh
Zero-point correction 0.435007 Eh
Thermal correction to Energy 0.462021 Eh
Thermal correction to Enthalpy 0.462966 Eh
Thermal correction to Gibbs Free Energy 0.372966 Eh
Sum of electronic and zero-point Energies -1056.247037 Eh
Sum of electronic and thermal Energies -1056.220023 Eh
Sum of electronic and thermal Enthalpies -1056.219079 Eh
Sum of electronic and thermal Free Energies -1056.309078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0290 -5.8813 -0.9936 6.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5344 -128.7036 -140.6827 -0.5444 -1.4055 3.3530

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