GENERAL INFO

Title: 000087968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 5 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: -955.267126762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0851 -0.0118 -1.6095 3.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3766 -90.4051 -84.8391 0.0433 2.6628 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -955.267128039 Eh
Zero-point correction 0.096768 Eh
Thermal correction to Energy 0.110088 Eh
Thermal correction to Enthalpy 0.111032 Eh
Thermal correction to Gibbs Free Energy 0.056029 Eh
Sum of electronic and zero-point Energies -955.170360 Eh
Sum of electronic and thermal Energies -955.157040 Eh
Sum of electronic and thermal Enthalpies -955.156096 Eh
Sum of electronic and thermal Free Energies -955.211099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0960 0.0172 -1.5883 3.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3698 -90.4049 -84.8501 0.0661 -2.6007 -0.0055

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