GENERAL INFO

Title: 000215515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22FNO
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: -851.607956148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5236 0.3846 1.8933 3.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4284 -116.9428 -114.9603 -2.0648 -2.6972 -3.5922

JOB |

Energies

Energy Value Units
SCF Done: -851.608029680 Eh
Zero-point correction 0.347362 Eh
Thermal correction to Energy 0.365809 Eh
Thermal correction to Enthalpy 0.366753 Eh
Thermal correction to Gibbs Free Energy 0.297844 Eh
Sum of electronic and zero-point Energies -851.260668 Eh
Sum of electronic and thermal Energies -851.242220 Eh
Sum of electronic and thermal Enthalpies -851.241276 Eh
Sum of electronic and thermal Free Energies -851.310185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4588 0.7149 1.8830 3.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4453 -117.9575 -113.7617 -2.3526 -2.0723 -3.0935

Report data Creative Commons License
This HTML file Creative Commons License