GENERAL INFO

Title: 000082672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52139
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: -1025.34682338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7080 -0.1785 0.0001 0.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1212 -74.0609 -69.2914 -0.2097 -0.0017 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1025.34682928 Eh
Zero-point correction 0.044912 Eh
Thermal correction to Energy 0.056799 Eh
Thermal correction to Enthalpy 0.057743 Eh
Thermal correction to Gibbs Free Energy 0.005625 Eh
Sum of electronic and zero-point Energies -1025.301918 Eh
Sum of electronic and thermal Energies -1025.290030 Eh
Sum of electronic and thermal Enthalpies -1025.289086 Eh
Sum of electronic and thermal Free Energies -1025.341204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7104 0.1688 -0.0003 0.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0770 -74.0533 -69.2914 0.2130 0.0007 0.0008

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