GENERAL INFO

Title: 000067818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40936
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: -1714.07502238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2989 -0.4897 -1.5553 2.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9621 -128.6413 -123.8534 -0.5687 9.0913 1.8727

JOB |

Energies

Energy Value Units
SCF Done: -1714.07502109 Eh
Zero-point correction 0.090161 Eh
Thermal correction to Energy 0.111849 Eh
Thermal correction to Enthalpy 0.112794 Eh
Thermal correction to Gibbs Free Energy 0.038774 Eh
Sum of electronic and zero-point Energies -1713.984860 Eh
Sum of electronic and thermal Energies -1713.963172 Eh
Sum of electronic and thermal Enthalpies -1713.962227 Eh
Sum of electronic and thermal Free Energies -1714.036247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2546 -0.0941 -1.6890 2.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2374 -129.3266 -122.6960 -3.6965 -8.7592 0.2963

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