GENERAL INFO

Title: 000188980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 F 1 O 5
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: -710.353861021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4017 -0.4426 -0.3608 0.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4196 -69.3335 -73.3076 2.4030 -1.4988 2.8900

JOB |

Energies

Energy Value Units
SCF Done: -710.353841766 Eh
Zero-point correction 0.175925 Eh
Thermal correction to Energy 0.189331 Eh
Thermal correction to Enthalpy 0.190276 Eh
Thermal correction to Gibbs Free Energy 0.135069 Eh
Sum of electronic and zero-point Energies -710.177917 Eh
Sum of electronic and thermal Energies -710.164510 Eh
Sum of electronic and thermal Enthalpies -710.163566 Eh
Sum of electronic and thermal Free Energies -710.218773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3754 0.1637 0.5655 0.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9641 -73.9422 -69.1655 -3.5111 -0.8314 2.6040

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