GENERAL INFO

Title: 000060287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -828.797096953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1782 -0.8629 1.6467 1.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5244 -116.0627 -115.1020 -1.7258 2.3097 -4.1563

JOB |

Energies

Energy Value Units
SCF Done: -828.797026874 Eh
Zero-point correction 0.376843 Eh
Thermal correction to Energy 0.399171 Eh
Thermal correction to Enthalpy 0.400115 Eh
Thermal correction to Gibbs Free Energy 0.322408 Eh
Sum of electronic and zero-point Energies -828.420184 Eh
Sum of electronic and thermal Energies -828.397856 Eh
Sum of electronic and thermal Enthalpies -828.396912 Eh
Sum of electronic and thermal Free Energies -828.474619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1513 -1.8444 -0.2526 1.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3943 -112.9368 -118.6052 -2.1807 -0.8896 2.8440

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