GENERAL INFO

Title: 000168785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 F 5 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: -689.886905529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6270 -3.6911 0.9321 4.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6681 -48.2166 -51.3998 1.9788 -4.1529 -1.2626

JOB |

Energies

Energy Value Units
SCF Done: -689.886903517 Eh
Zero-point correction 0.065420 Eh
Thermal correction to Energy 0.074635 Eh
Thermal correction to Enthalpy 0.075579 Eh
Thermal correction to Gibbs Free Energy 0.030676 Eh
Sum of electronic and zero-point Energies -689.821484 Eh
Sum of electronic and thermal Energies -689.812268 Eh
Sum of electronic and thermal Enthalpies -689.811324 Eh
Sum of electronic and thermal Free Energies -689.856228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5315 -3.7300 -1.0356 4.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9312 -48.1871 -51.1485 -1.8487 -4.2321 1.5037

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