GENERAL INFO

Title: 000009658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 10 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: -1224.91564494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0017 0.0000 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6812 -83.8565 -82.9334 0.0000 0.0010 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1224.91564494 Eh
Zero-point correction 0.050857 Eh
Thermal correction to Energy 0.064497 Eh
Thermal correction to Enthalpy 0.065441 Eh
Thermal correction to Gibbs Free Energy 0.009308 Eh
Sum of electronic and zero-point Energies -1224.864788 Eh
Sum of electronic and thermal Energies -1224.851148 Eh
Sum of electronic and thermal Enthalpies -1224.850204 Eh
Sum of electronic and thermal Free Energies -1224.906337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0017 0.0000 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6811 -83.8565 -82.9334 0.0000 0.0010 0.0000

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