GENERAL INFO

Title: 000196585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117691
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: -710.346253786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3049 0.8498 0.2154 1.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1715 -68.2349 -71.3084 8.1548 3.7638 -1.0946

JOB |

Energies

Energy Value Units
SCF Done: -710.346230686 Eh
Zero-point correction 0.175218 Eh
Thermal correction to Energy 0.188845 Eh
Thermal correction to Enthalpy 0.189789 Eh
Thermal correction to Gibbs Free Energy 0.134326 Eh
Sum of electronic and zero-point Energies -710.171013 Eh
Sum of electronic and thermal Energies -710.157386 Eh
Sum of electronic and thermal Enthalpies -710.156442 Eh
Sum of electronic and thermal Free Energies -710.211905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2870 -0.8912 -0.1421 1.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3464 -69.0541 -71.1316 -8.8241 -3.0518 -1.6167

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