GENERAL INFO

Title: 000200541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120091
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: -866.792318952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0207 -1.6542 0.4026 1.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4015 -118.8180 -117.0435 9.4430 0.9695 1.2084

JOB |

Energies

Energy Value Units
SCF Done: -866.792329765 Eh
Zero-point correction 0.384731 Eh
Thermal correction to Energy 0.404837 Eh
Thermal correction to Enthalpy 0.405781 Eh
Thermal correction to Gibbs Free Energy 0.334704 Eh
Sum of electronic and zero-point Energies -866.407599 Eh
Sum of electronic and thermal Energies -866.387493 Eh
Sum of electronic and thermal Enthalpies -866.386549 Eh
Sum of electronic and thermal Free Energies -866.457626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0168 1.6691 -0.3492 1.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0047 -118.9853 -117.0303 -9.6602 -2.0321 0.7875

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