GENERAL INFO

Title: 000005237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -327.946134932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1163 -2.6742 -0.0214 3.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3982 -31.9027 -26.6997 -2.5451 -0.0338 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -327.946134889 Eh
Zero-point correction 0.052156 Eh
Thermal correction to Energy 0.057337 Eh
Thermal correction to Enthalpy 0.058281 Eh
Thermal correction to Gibbs Free Energy 0.023359 Eh
Sum of electronic and zero-point Energies -327.893978 Eh
Sum of electronic and thermal Energies -327.888798 Eh
Sum of electronic and thermal Enthalpies -327.887854 Eh
Sum of electronic and thermal Free Energies -327.922776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1063 -2.6821 0.0156 3.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2841 -32.0620 -26.6998 2.5192 -0.0254 -0.0147

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