GENERAL INFO

Title: 000150638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 F 1 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: -367.168093470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4921 3.4625 -0.3647 3.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1780 -33.0562 -32.8316 4.4844 -1.4741 0.1411

JOB |

Energies

Energy Value Units
SCF Done: -367.168089418 Eh
Zero-point correction 0.078987 Eh
Thermal correction to Energy 0.085751 Eh
Thermal correction to Enthalpy 0.086695 Eh
Thermal correction to Gibbs Free Energy 0.047774 Eh
Sum of electronic and zero-point Energies -367.089102 Eh
Sum of electronic and thermal Energies -367.082339 Eh
Sum of electronic and thermal Enthalpies -367.081395 Eh
Sum of electronic and thermal Free Energies -367.120315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4653 -3.4823 0.1430 3.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1853 -33.3810 -32.8162 -4.5447 1.4461 -0.2215

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