GENERAL INFO

Title: 000114374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 1
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: -792.876811497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0737 -1.3150 -1.1545 1.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5623 -117.9529 -112.4695 -0.9343 -0.2043 -1.3275

JOB |

Energies

Energy Value Units
SCF Done: -792.876745115 Eh
Zero-point correction 0.404794 Eh
Thermal correction to Energy 0.424950 Eh
Thermal correction to Enthalpy 0.425894 Eh
Thermal correction to Gibbs Free Energy 0.354926 Eh
Sum of electronic and zero-point Energies -792.471951 Eh
Sum of electronic and thermal Energies -792.451795 Eh
Sum of electronic and thermal Enthalpies -792.450851 Eh
Sum of electronic and thermal Free Energies -792.521819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1028 -1.2858 -1.1847 1.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6278 -117.7070 -112.6406 -1.1885 -0.4056 -1.4386

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