GENERAL INFO

Title: 000069789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 F 4 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: -664.672657020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2810 0.3068 3.5994 4.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4102 -52.9837 -48.5598 -0.4684 5.2654 -0.4086

JOB |

Energies

Energy Value Units
SCF Done: -664.672648475 Eh
Zero-point correction 0.055472 Eh
Thermal correction to Energy 0.064299 Eh
Thermal correction to Enthalpy 0.065243 Eh
Thermal correction to Gibbs Free Energy 0.020779 Eh
Sum of electronic and zero-point Energies -664.617177 Eh
Sum of electronic and thermal Energies -664.608350 Eh
Sum of electronic and thermal Enthalpies -664.607406 Eh
Sum of electronic and thermal Free Energies -664.651869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9352 2.6476 2.7381 4.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3422 -49.4431 -51.0847 -4.3052 -3.2019 2.6383

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