GENERAL INFO

Title: 000132725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 1 O 13
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: -1618.50363737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2473 -1.5336 4.9367 5.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0414 -178.9604 -161.3942 5.4356 -8.8482 -9.2673

JOB |

Energies

Energy Value Units
SCF Done: -1618.50347654 Eh
Zero-point correction 0.445050 Eh
Thermal correction to Energy 0.475055 Eh
Thermal correction to Enthalpy 0.476000 Eh
Thermal correction to Gibbs Free Energy 0.386310 Eh
Sum of electronic and zero-point Energies -1618.058427 Eh
Sum of electronic and thermal Energies -1618.028421 Eh
Sum of electronic and thermal Enthalpies -1618.027477 Eh
Sum of electronic and thermal Free Energies -1618.117167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4767 2.8016 -4.2182 5.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0398 -172.9077 -168.0746 -7.0886 7.7095 -12.3293

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