GENERAL INFO

Title: 000085175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 1 F 13 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: -1714.07658053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8268 2.0528 0.6488 2.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5526 -119.3762 -129.5127 10.3645 0.2691 2.2414

JOB |

Energies

Energy Value Units
SCF Done: -1714.07658070 Eh
Zero-point correction 0.090297 Eh
Thermal correction to Energy 0.111782 Eh
Thermal correction to Enthalpy 0.112726 Eh
Thermal correction to Gibbs Free Energy 0.039857 Eh
Sum of electronic and zero-point Energies -1713.986284 Eh
Sum of electronic and thermal Energies -1713.964799 Eh
Sum of electronic and thermal Enthalpies -1713.963855 Eh
Sum of electronic and thermal Free Energies -1714.036724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8056 -2.0912 0.5812 2.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5744 -119.0097 -129.7080 10.4436 -0.0473 -1.9289

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