GENERAL INFO

Title: 000256896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11FO2
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: -484.960894794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3926 -2.8167 -1.4382 3.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2195 -55.9716 -54.6076 -6.6060 -4.0294 -1.7723

JOB |

Energies

Energy Value Units
SCF Done: -484.960873477 Eh
Zero-point correction 0.163277 Eh
Thermal correction to Energy 0.174071 Eh
Thermal correction to Enthalpy 0.175015 Eh
Thermal correction to Gibbs Free Energy 0.126088 Eh
Sum of electronic and zero-point Energies -484.797596 Eh
Sum of electronic and thermal Energies -484.786802 Eh
Sum of electronic and thermal Enthalpies -484.785858 Eh
Sum of electronic and thermal Free Energies -484.834785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3427 -3.0806 -0.8056 3.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1279 -56.9941 -53.9201 -7.4597 -2.5017 -1.3494

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