GENERAL INFO

Title: 000006434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 2 F 16 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: -2090.03563564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3012 2.8656 -0.5574 4.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3799 -150.3206 -158.7212 -6.4734 7.6212 -2.4617

JOB |

Energies

Energy Value Units
SCF Done: -2090.03570028 Eh
Zero-point correction 0.120906 Eh
Thermal correction to Energy 0.147842 Eh
Thermal correction to Enthalpy 0.148786 Eh
Thermal correction to Gibbs Free Energy 0.063210 Eh
Sum of electronic and zero-point Energies -2089.914794 Eh
Sum of electronic and thermal Energies -2089.887858 Eh
Sum of electronic and thermal Enthalpies -2089.886914 Eh
Sum of electronic and thermal Free Energies -2089.972490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2790 -2.5884 -1.4025 4.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2850 -152.3216 -156.4539 -4.0748 -9.3056 4.5910

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