GENERAL INFO

Title: 000238392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6F4O
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: -629.978145326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -0.5112 3.2254 3.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0899 -52.7582 -45.9396 -0.0162 -0.0191 -1.9241

JOB |

Energies

Energy Value Units
SCF Done: -629.978072229 Eh
Zero-point correction 0.101818 Eh
Thermal correction to Energy 0.111664 Eh
Thermal correction to Enthalpy 0.112608 Eh
Thermal correction to Gibbs Free Energy 0.065963 Eh
Sum of electronic and zero-point Energies -629.876254 Eh
Sum of electronic and thermal Energies -629.866409 Eh
Sum of electronic and thermal Enthalpies -629.865464 Eh
Sum of electronic and thermal Free Energies -629.912109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.8575 -3.1515 3.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0906 -52.3255 -46.6156 0.0029 -0.0032 -2.4765

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