GENERAL INFO

Title: 000254978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2
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: -825.260715307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3122 0.3772 -0.4541 3.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9414 -104.9874 -114.4578 10.5676 -2.1772 -2.5802

JOB |

Energies

Energy Value Units
SCF Done: -825.260684366 Eh
Zero-point correction 0.315422 Eh
Thermal correction to Energy 0.332586 Eh
Thermal correction to Enthalpy 0.333530 Eh
Thermal correction to Gibbs Free Energy 0.269770 Eh
Sum of electronic and zero-point Energies -824.945262 Eh
Sum of electronic and thermal Energies -824.928098 Eh
Sum of electronic and thermal Enthalpies -824.927154 Eh
Sum of electronic and thermal Free Energies -824.990914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3290 0.3920 0.2974 3.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0337 -104.7052 -114.9524 -10.9031 -0.4440 0.7686

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