GENERAL INFO

Title: 000169957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 F 8 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: -1138.52992323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9947 0.0009 0.0001 0.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6420 -83.0598 -85.8171 -0.0013 -0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1138.52992324 Eh
Zero-point correction 0.055064 Eh
Thermal correction to Energy 0.068792 Eh
Thermal correction to Enthalpy 0.069737 Eh
Thermal correction to Gibbs Free Energy 0.013521 Eh
Sum of electronic and zero-point Energies -1138.474859 Eh
Sum of electronic and thermal Energies -1138.461131 Eh
Sum of electronic and thermal Enthalpies -1138.460187 Eh
Sum of electronic and thermal Free Energies -1138.516402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9947 -0.0002 0.0001 0.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5583 -83.0598 -85.8171 -0.0011 0.0001 -0.0006

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