GENERAL INFO

Title: 000067758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 F 4 O 1
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: -589.501714531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.6285 0.0003 1.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6799 -49.4850 -39.1708 -0.0002 3.7426 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -589.501726121 Eh
Zero-point correction 0.051413 Eh
Thermal correction to Energy 0.059342 Eh
Thermal correction to Enthalpy 0.060286 Eh
Thermal correction to Gibbs Free Energy 0.017390 Eh
Sum of electronic and zero-point Energies -589.450313 Eh
Sum of electronic and thermal Energies -589.442384 Eh
Sum of electronic and thermal Enthalpies -589.441440 Eh
Sum of electronic and thermal Free Energies -589.484336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.6285 0.0003 1.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4319 -49.7511 -39.4188 -0.0002 4.0989 0.0002

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