GENERAL INFO

Title: 000267513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27FN2O
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: -909.351893396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9347 1.0937 -1.3699 1.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1434 -127.3834 -119.2418 -5.0816 0.9181 0.2382

JOB |

Energies

Energy Value Units
SCF Done: -909.351726653 Eh
Zero-point correction 0.409396 Eh
Thermal correction to Energy 0.429766 Eh
Thermal correction to Enthalpy 0.430710 Eh
Thermal correction to Gibbs Free Energy 0.361073 Eh
Sum of electronic and zero-point Energies -908.942330 Eh
Sum of electronic and thermal Energies -908.921961 Eh
Sum of electronic and thermal Enthalpies -908.921017 Eh
Sum of electronic and thermal Free Energies -908.990654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8780 -1.4700 -1.0075 1.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3874 -126.5058 -119.8259 -5.3523 0.6135 2.0089

Report data Creative Commons License
This HTML file Creative Commons License