GENERAL INFO

Title: 000067935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 F 9 O 6 Si 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: -1906.29536358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3580 1.0844 -4.2573 4.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9070 -144.6594 -129.1743 -0.9572 3.0465 -5.8362

JOB |

Energies

Energy Value Units
SCF Done: -1906.29533674 Eh
Zero-point correction 0.115270 Eh
Thermal correction to Energy 0.140562 Eh
Thermal correction to Enthalpy 0.141506 Eh
Thermal correction to Gibbs Free Energy 0.052041 Eh
Sum of electronic and zero-point Energies -1906.180067 Eh
Sum of electronic and thermal Energies -1906.154775 Eh
Sum of electronic and thermal Enthalpies -1906.153831 Eh
Sum of electronic and thermal Free Energies -1906.243296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5711 -0.9152 4.2740 4.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1124 -145.0669 -128.7521 -0.2218 -1.8275 -5.2919

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