GENERAL INFO

Title: 000242667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO3
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: -941.956896808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3710 0.1793 -0.0769 1.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5203 -122.4401 -126.2108 -18.7097 -11.9881 -4.1556

JOB |

Energies

Energy Value Units
SCF Done: -941.956816302 Eh
Zero-point correction 0.392649 Eh
Thermal correction to Energy 0.413215 Eh
Thermal correction to Enthalpy 0.414159 Eh
Thermal correction to Gibbs Free Energy 0.341924 Eh
Sum of electronic and zero-point Energies -941.564168 Eh
Sum of electronic and thermal Energies -941.543601 Eh
Sum of electronic and thermal Enthalpies -941.542657 Eh
Sum of electronic and thermal Free Energies -941.614893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3676 0.1398 -0.1661 1.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6843 -125.7110 -122.7425 -21.7973 -4.0825 -3.8860

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