GENERAL INFO

Title: 000078984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 F 7 O 3
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: -1115.78079837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1196 -3.1052 -1.4057 4.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2476 -79.9811 -89.7416 8.2751 5.0165 1.8942

JOB |

Energies

Energy Value Units
SCF Done: -1115.78082423 Eh
Zero-point correction 0.088511 Eh
Thermal correction to Energy 0.104025 Eh
Thermal correction to Enthalpy 0.104969 Eh
Thermal correction to Gibbs Free Energy 0.043170 Eh
Sum of electronic and zero-point Energies -1115.692314 Eh
Sum of electronic and thermal Energies -1115.676799 Eh
Sum of electronic and thermal Enthalpies -1115.675855 Eh
Sum of electronic and thermal Free Energies -1115.737655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8515 3.2445 1.4680 4.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9540 -78.8663 -89.2186 -8.3732 -5.4862 2.3648

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