GENERAL INFO

Title: 000238389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3F5O
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: -727.929984570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7013 1.9365 -1.8396 3.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0823 -55.9790 -59.2941 3.3253 -5.2243 -0.0324

JOB |

Energies

Energy Value Units
SCF Done: -727.930015270 Eh
Zero-point correction 0.069149 Eh
Thermal correction to Energy 0.079524 Eh
Thermal correction to Enthalpy 0.080468 Eh
Thermal correction to Gibbs Free Energy 0.032131 Eh
Sum of electronic and zero-point Energies -727.860867 Eh
Sum of electronic and thermal Energies -727.850492 Eh
Sum of electronic and thermal Enthalpies -727.849547 Eh
Sum of electronic and thermal Free Energies -727.897885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8881 -2.5424 0.0112 3.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9958 -58.4098 -57.8872 -5.7154 1.4133 1.8602

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