GENERAL INFO

Title: 000121681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 F 17 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: -2267.69573500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5643 -2.2606 1.3869 4.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9024 -174.0721 -173.8317 10.5406 -7.4950 -3.3502

JOB |

Energies

Energy Value Units
SCF Done: -2267.69571845 Eh
Zero-point correction 0.167193 Eh
Thermal correction to Energy 0.198165 Eh
Thermal correction to Enthalpy 0.199110 Eh
Thermal correction to Gibbs Free Energy 0.102857 Eh
Sum of electronic and zero-point Energies -2267.528526 Eh
Sum of electronic and thermal Energies -2267.497553 Eh
Sum of electronic and thermal Enthalpies -2267.496609 Eh
Sum of electronic and thermal Free Energies -2267.592861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4819 -2.7106 -0.5169 4.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7284 -170.9567 -175.9829 -13.4503 -3.7191 2.9685

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