GENERAL INFO

Title: 000194429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 3 O 6
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: -1241.18427318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4649 0.2080 2.0147 3.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7183 -138.1356 -152.8506 -5.4672 -10.2979 0.7016

JOB |

Energies

Energy Value Units
SCF Done: -1241.18421813 Eh
Zero-point correction 0.445654 Eh
Thermal correction to Energy 0.476106 Eh
Thermal correction to Enthalpy 0.477050 Eh
Thermal correction to Gibbs Free Energy 0.384117 Eh
Sum of electronic and zero-point Energies -1240.738564 Eh
Sum of electronic and thermal Energies -1240.708113 Eh
Sum of electronic and thermal Enthalpies -1240.707168 Eh
Sum of electronic and thermal Free Energies -1240.800101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3924 0.2342 2.0979 3.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8523 -138.5563 -153.3291 -3.4504 11.2966 -3.4345

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