GENERAL INFO

Title: 000179435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 6 O 1
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: -863.902682789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5292 -1.2361 0.0892 1.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2244 -73.3432 -64.5135 -1.4963 0.0032 0.4389

JOB |

Energies

Energy Value Units
SCF Done: -863.902665835 Eh
Zero-point correction 0.046188 Eh
Thermal correction to Energy 0.056661 Eh
Thermal correction to Enthalpy 0.057606 Eh
Thermal correction to Gibbs Free Energy 0.008229 Eh
Sum of electronic and zero-point Energies -863.856478 Eh
Sum of electronic and thermal Energies -863.846004 Eh
Sum of electronic and thermal Enthalpies -863.845060 Eh
Sum of electronic and thermal Free Energies -863.894437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5657 -1.1926 0.0021 1.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0159 -73.5417 -64.4903 1.3556 -0.0014 0.0158

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