GENERAL INFO

Title: 000067741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 F 7 O 2
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: -1040.63562674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9721 -1.7980 -1.8585 3.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5619 -79.0616 -83.1620 3.9825 5.3528 3.2173

JOB |

Energies

Energy Value Units
SCF Done: -1040.63565150 Eh
Zero-point correction 0.084843 Eh
Thermal correction to Energy 0.099373 Eh
Thermal correction to Enthalpy 0.100318 Eh
Thermal correction to Gibbs Free Energy 0.041696 Eh
Sum of electronic and zero-point Energies -1040.550808 Eh
Sum of electronic and thermal Energies -1040.536278 Eh
Sum of electronic and thermal Enthalpies -1040.535334 Eh
Sum of electronic and thermal Free Energies -1040.593956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9317 -2.2262 -1.4038 3.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9244 -77.7164 -84.1376 5.1620 4.9606 1.6591

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