GENERAL INFO

Title: 000151060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 F 2 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: -728.633815999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1373 -2.7964 -1.5133 3.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3319 -65.4460 -64.2663 -1.2019 -1.0017 3.4119

JOB |

Energies

Energy Value Units
SCF Done: -728.633806679 Eh
Zero-point correction 0.065222 Eh
Thermal correction to Energy 0.076048 Eh
Thermal correction to Enthalpy 0.076992 Eh
Thermal correction to Gibbs Free Energy 0.027414 Eh
Sum of electronic and zero-point Energies -728.568585 Eh
Sum of electronic and thermal Energies -728.557759 Eh
Sum of electronic and thermal Enthalpies -728.556815 Eh
Sum of electronic and thermal Free Energies -728.606393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6603 -3.2949 0.3335 3.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1679 -62.3801 -66.7573 0.9280 -4.4666 1.8340

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