GENERAL INFO

Title: 000293403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18F6O2
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: -1254.31197884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9916 -2.2342 -2.6864 3.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9601 -123.5954 -125.2165 -2.0863 -2.5684 -5.2921

JOB |

Energies

Energy Value Units
SCF Done: -1254.31194478 Eh
Zero-point correction 0.296208 Eh
Thermal correction to Energy 0.318358 Eh
Thermal correction to Enthalpy 0.319302 Eh
Thermal correction to Gibbs Free Energy 0.246210 Eh
Sum of electronic and zero-point Energies -1254.015737 Eh
Sum of electronic and thermal Energies -1253.993587 Eh
Sum of electronic and thermal Enthalpies -1253.992642 Eh
Sum of electronic and thermal Free Energies -1254.065735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0010 1.9636 -2.8864 3.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8889 -122.7268 -126.3499 -2.0696 2.6473 5.1727

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