GENERAL INFO

Title: 000015441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -719.256227529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2755 -1.4513 -2.1321 2.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9555 -92.2683 -95.1891 15.1102 -0.7295 0.7001

JOB |

Energies

Energy Value Units
SCF Done: -719.256157628 Eh
Zero-point correction 0.308759 Eh
Thermal correction to Energy 0.327220 Eh
Thermal correction to Enthalpy 0.328164 Eh
Thermal correction to Gibbs Free Energy 0.257134 Eh
Sum of electronic and zero-point Energies -718.947398 Eh
Sum of electronic and thermal Energies -718.928938 Eh
Sum of electronic and thermal Enthalpies -718.927994 Eh
Sum of electronic and thermal Free Energies -718.999024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2665 -0.7603 -2.4695 2.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4319 -92.9083 -94.4400 14.5146 3.2694 1.4671

Report data Creative Commons License
This HTML file Creative Commons License