GENERAL INFO

Title: 000079012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 F 2 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: -466.345934578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6677 -1.9958 1.5520 4.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5376 -42.0265 -40.7028 0.8850 -1.0158 0.5647

JOB |

Energies

Energy Value Units
SCF Done: -466.345942579 Eh
Zero-point correction 0.071719 Eh
Thermal correction to Energy 0.079450 Eh
Thermal correction to Enthalpy 0.080394 Eh
Thermal correction to Gibbs Free Energy 0.037334 Eh
Sum of electronic and zero-point Energies -466.274224 Eh
Sum of electronic and thermal Energies -466.266492 Eh
Sum of electronic and thermal Enthalpies -466.265548 Eh
Sum of electronic and thermal Free Energies -466.308608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6566 -2.2089 -1.2625 4.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3156 -41.9954 -40.6314 -0.9329 -0.6911 -0.3004

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