GENERAL INFO

Title: 000034189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 O 3
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: -842.724402283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0872 0.4182 1.2046 1.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1969 -115.3677 -112.2256 -0.5719 -4.6134 -1.4854

JOB |

Energies

Energy Value Units
SCF Done: -842.724396161 Eh
Zero-point correction 0.337263 Eh
Thermal correction to Energy 0.358018 Eh
Thermal correction to Enthalpy 0.358962 Eh
Thermal correction to Gibbs Free Energy 0.288032 Eh
Sum of electronic and zero-point Energies -842.387133 Eh
Sum of electronic and thermal Energies -842.366378 Eh
Sum of electronic and thermal Enthalpies -842.365434 Eh
Sum of electronic and thermal Free Energies -842.436364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1156 0.4052 -1.1825 1.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2906 -115.5470 -112.1603 0.3757 -4.3775 1.6009

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