GENERAL INFO

Title: 000134020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -1109.54332787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2829 -2.7071 2.8701 4.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2528 -163.2974 -137.8452 8.0224 2.8709 -2.1907

JOB |

Energies

Energy Value Units
SCF Done: -1109.54329058 Eh
Zero-point correction 0.409938 Eh
Thermal correction to Energy 0.434496 Eh
Thermal correction to Enthalpy 0.435440 Eh
Thermal correction to Gibbs Free Energy 0.354733 Eh
Sum of electronic and zero-point Energies -1109.133353 Eh
Sum of electronic and thermal Energies -1109.108794 Eh
Sum of electronic and thermal Enthalpies -1109.107850 Eh
Sum of electronic and thermal Free Energies -1109.188557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3268 -2.6000 -2.9326 4.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6678 -163.9591 -138.1295 -7.1955 1.7834 0.8987

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