GENERAL INFO

Title: 000074668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41964
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: -689.889481755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3574 0.0319 -0.3128 1.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3197 -52.0043 -47.9861 0.0272 -5.4169 -0.0476

JOB |

Energies

Energy Value Units
SCF Done: -689.889481828 Eh
Zero-point correction 0.066411 Eh
Thermal correction to Energy 0.074529 Eh
Thermal correction to Enthalpy 0.075474 Eh
Thermal correction to Gibbs Free Energy 0.032309 Eh
Sum of electronic and zero-point Energies -689.823070 Eh
Sum of electronic and thermal Energies -689.814952 Eh
Sum of electronic and thermal Enthalpies -689.814008 Eh
Sum of electronic and thermal Free Energies -689.857172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3594 -0.0326 0.3039 1.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4604 -52.0044 -47.9196 -0.0184 5.3868 -0.0349

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