GENERAL INFO

Title: 000206840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27NO2
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: -829.950414258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7536 -1.5505 -2.7688 3.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7572 -117.0948 -118.7490 4.7997 11.6844 0.4974

JOB |

Energies

Energy Value Units
SCF Done: -829.950428528 Eh
Zero-point correction 0.403587 Eh
Thermal correction to Energy 0.423944 Eh
Thermal correction to Enthalpy 0.424888 Eh
Thermal correction to Gibbs Free Energy 0.353511 Eh
Sum of electronic and zero-point Energies -829.546841 Eh
Sum of electronic and thermal Energies -829.526485 Eh
Sum of electronic and thermal Enthalpies -829.525540 Eh
Sum of electronic and thermal Free Energies -829.596918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8939 2.4123 1.9334 3.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7072 -117.9786 -116.3299 10.2772 6.1866 0.9726

Report data Creative Commons License
This HTML file Creative Commons License