GENERAL INFO

Title: 000009990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -681.219480755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9745 0.2393 2.8681 3.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6948 -81.9717 -91.9077 -5.3207 -8.2789 3.8757

JOB |

Energies

Energy Value Units
SCF Done: -681.219412302 Eh
Zero-point correction 0.303854 Eh
Thermal correction to Energy 0.321246 Eh
Thermal correction to Enthalpy 0.322190 Eh
Thermal correction to Gibbs Free Energy 0.254004 Eh
Sum of electronic and zero-point Energies -680.915559 Eh
Sum of electronic and thermal Energies -680.898166 Eh
Sum of electronic and thermal Enthalpies -680.897222 Eh
Sum of electronic and thermal Free Energies -680.965408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0051 0.4738 -2.8282 3.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6684 -81.4454 -92.3715 5.9371 -7.5966 -3.0910

Report data Creative Commons License
This HTML file Creative Commons License