GENERAL INFO

Title: 000094343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 2
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: -866.860847793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0211 -0.8517 -0.7889 1.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2245 -131.0411 -124.1413 8.5587 -2.5711 5.4881

JOB |

Energies

Energy Value Units
SCF Done: -866.860836048 Eh
Zero-point correction 0.388207 Eh
Thermal correction to Energy 0.408033 Eh
Thermal correction to Enthalpy 0.408978 Eh
Thermal correction to Gibbs Free Energy 0.337052 Eh
Sum of electronic and zero-point Energies -866.472629 Eh
Sum of electronic and thermal Energies -866.452803 Eh
Sum of electronic and thermal Enthalpies -866.451858 Eh
Sum of electronic and thermal Free Energies -866.523784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9828 -0.8836 -0.8023 1.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5698 -130.4170 -124.0419 9.6432 -2.4871 5.3422

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