GENERAL INFO

Title: 000125037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 F 2 O 1
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: -663.590572973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8694 3.0410 0.4937 3.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9287 -81.4511 -70.3201 -5.2908 -0.1113 -0.0173

JOB |

Energies

Energy Value Units
SCF Done: -663.590497017 Eh
Zero-point correction 0.219596 Eh
Thermal correction to Energy 0.232334 Eh
Thermal correction to Enthalpy 0.233279 Eh
Thermal correction to Gibbs Free Energy 0.182229 Eh
Sum of electronic and zero-point Energies -663.370901 Eh
Sum of electronic and thermal Energies -663.358163 Eh
Sum of electronic and thermal Enthalpies -663.357218 Eh
Sum of electronic and thermal Free Energies -663.408268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1410 2.9386 -0.5622 3.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8291 -82.7913 -70.3168 6.1594 -0.0378 0.2069

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