GENERAL INFO

Title: 000256876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5FO2
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: -367.206561018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6048 -3.4536 -0.5634 3.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1920 -39.2191 -34.3927 -0.1830 1.0440 -2.2025

JOB |

Energies

Energy Value Units
SCF Done: -367.206562547 Eh
Zero-point correction 0.079793 Eh
Thermal correction to Energy 0.086401 Eh
Thermal correction to Enthalpy 0.087345 Eh
Thermal correction to Gibbs Free Energy 0.048789 Eh
Sum of electronic and zero-point Energies -367.126769 Eh
Sum of electronic and thermal Energies -367.120162 Eh
Sum of electronic and thermal Enthalpies -367.119217 Eh
Sum of electronic and thermal Free Energies -367.157773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7580 3.4394 -0.4543 3.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1638 -39.5713 -34.2658 -0.4773 -0.9587 2.0822

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