GENERAL INFO

Title: 000067632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 8 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: -1025.39479640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3135 0.1191 0.0737 0.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6020 -73.8054 -73.9506 -1.9864 -0.1626 -0.7814

JOB |

Energies

Energy Value Units
SCF Done: -1025.39480173 Eh
Zero-point correction 0.045064 Eh
Thermal correction to Energy 0.057611 Eh
Thermal correction to Enthalpy 0.058555 Eh
Thermal correction to Gibbs Free Energy 0.004597 Eh
Sum of electronic and zero-point Energies -1025.349738 Eh
Sum of electronic and thermal Energies -1025.337191 Eh
Sum of electronic and thermal Enthalpies -1025.336247 Eh
Sum of electronic and thermal Free Energies -1025.390205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3069 0.1333 -0.0777 0.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5292 -74.0479 -73.8070 1.8996 0.1356 0.8743

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