GENERAL INFO

Title: 000254417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12F26O
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: -3125.40158476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0015 0.1565 0.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4537 -221.8356 -221.2224 -0.5575 0.0074 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -3125.40158252 Eh
Zero-point correction 0.138141 Eh
Thermal correction to Energy 0.176934 Eh
Thermal correction to Enthalpy 0.177878 Eh
Thermal correction to Gibbs Free Energy 0.063816 Eh
Sum of electronic and zero-point Energies -3125.263441 Eh
Sum of electronic and thermal Energies -3125.224648 Eh
Sum of electronic and thermal Enthalpies -3125.223704 Eh
Sum of electronic and thermal Free Energies -3125.337766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0021 0.1565 0.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4538 -221.8354 -221.2231 -0.5573 0.0037 0.0119

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