GENERAL INFO

Title: 000189597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 6 O 4
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: -975.015378302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 -1.3476 -0.0345 1.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4706 -62.7917 -66.0851 -0.0186 -0.0073 0.0840

JOB |

Energies

Energy Value Units
SCF Done: -975.015387215 Eh
Zero-point correction 0.036767 Eh
Thermal correction to Energy 0.049015 Eh
Thermal correction to Enthalpy 0.049959 Eh
Thermal correction to Gibbs Free Energy -0.005104 Eh
Sum of electronic and zero-point Energies -974.978620 Eh
Sum of electronic and thermal Energies -974.966372 Eh
Sum of electronic and thermal Enthalpies -974.965428 Eh
Sum of electronic and thermal Free Energies -975.020491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.3482 -0.0002 1.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4598 -62.7259 -66.0980 -0.0001 -0.1593 -0.0007

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