GENERAL INFO

Title: 000085118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 F 26 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: -3163.44031837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1549 0.0714 -0.2426 0.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7126 -227.2633 -228.5282 0.3794 -1.0672 1.9183

JOB |

Energies

Energy Value Units
SCF Done: -3163.44039637 Eh
Zero-point correction 0.143259 Eh
Thermal correction to Energy 0.182900 Eh
Thermal correction to Enthalpy 0.183844 Eh
Thermal correction to Gibbs Free Energy 0.069497 Eh
Sum of electronic and zero-point Energies -3163.297137 Eh
Sum of electronic and thermal Energies -3163.257497 Eh
Sum of electronic and thermal Enthalpies -3163.256553 Eh
Sum of electronic and thermal Free Energies -3163.370900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1517 -0.0901 0.2384 0.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6919 -227.5603 -228.2619 -0.4452 1.0367 2.0047

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