GENERAL INFO

Title: 000206948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29NO2
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: -869.253388301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7334 -0.0968 2.1764 2.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6364 -118.4546 -124.7419 -13.4759 -3.0269 1.2705

JOB |

Energies

Energy Value Units
SCF Done: -869.253338360 Eh
Zero-point correction 0.430571 Eh
Thermal correction to Energy 0.452812 Eh
Thermal correction to Enthalpy 0.453756 Eh
Thermal correction to Gibbs Free Energy 0.375094 Eh
Sum of electronic and zero-point Energies -868.822768 Eh
Sum of electronic and thermal Energies -868.800527 Eh
Sum of electronic and thermal Enthalpies -868.799582 Eh
Sum of electronic and thermal Free Energies -868.878244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7672 0.2721 2.1338 2.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8718 -116.4142 -124.4024 -12.2305 2.8843 -2.0844

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