GENERAL INFO

Title: 000010523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 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: -1017.29552526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2305 3.8924 0.9135 5.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2689 -126.3255 -136.1680 10.6800 30.1388 -6.0869

JOB |

Energies

Energy Value Units
SCF Done: -1017.29545856 Eh
Zero-point correction 0.408377 Eh
Thermal correction to Energy 0.431326 Eh
Thermal correction to Enthalpy 0.432270 Eh
Thermal correction to Gibbs Free Energy 0.355913 Eh
Sum of electronic and zero-point Energies -1016.887081 Eh
Sum of electronic and thermal Energies -1016.864133 Eh
Sum of electronic and thermal Enthalpies -1016.863189 Eh
Sum of electronic and thermal Free Energies -1016.939546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6208 3.5742 -0.7351 5.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7256 -123.7661 -140.6678 -14.0605 26.8636 5.3780

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