GENERAL INFO

Title: 000119304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1227.34178781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9746 -2.3821 0.8243 3.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7695 -165.5720 -167.2760 1.4090 -17.7137 -1.4054

JOB |

Energies

Energy Value Units
SCF Done: -1227.34161031 Eh
Zero-point correction 0.495465 Eh
Thermal correction to Energy 0.522477 Eh
Thermal correction to Enthalpy 0.523421 Eh
Thermal correction to Gibbs Free Energy 0.433502 Eh
Sum of electronic and zero-point Energies -1226.846145 Eh
Sum of electronic and thermal Energies -1226.819133 Eh
Sum of electronic and thermal Enthalpies -1226.818189 Eh
Sum of electronic and thermal Free Energies -1226.908109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9942 -2.4874 -0.3052 3.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4373 -165.4132 -166.9603 -4.8253 -16.9545 1.2920

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