GENERAL INFO

Title: 000001560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 F 1 O 2
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: -877.469558587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7629 -0.3726 3.3207 3.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3112 -117.4084 -123.9411 0.4335 -24.2860 5.3935

JOB |

Energies

Energy Value Units
SCF Done: -877.469523872 Eh
Zero-point correction 0.442307 Eh
Thermal correction to Energy 0.466136 Eh
Thermal correction to Enthalpy 0.467081 Eh
Thermal correction to Gibbs Free Energy 0.383907 Eh
Sum of electronic and zero-point Energies -877.027217 Eh
Sum of electronic and thermal Energies -877.003387 Eh
Sum of electronic and thermal Enthalpies -877.002443 Eh
Sum of electronic and thermal Free Energies -877.085617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7576 -0.5246 -3.3013 3.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4041 -117.9214 -123.4730 -1.6089 -24.5876 -5.7260

Report data Creative Commons License
This HTML file Creative Commons License