GENERAL INFO

Title: /BDE CF3SF4_Radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446047
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: CF7S
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -1134.13448966 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1209 0.0341 -0.5124 0.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8843 -55.8579 -49.2013 0.0067 -0.2399 -0.0714

JOB |

Energies

Energy Value Units
SCF Done: -1134.13448966 Eh
Zero-point correction 0.027498 Eh
Thermal correction to Energy 0.036007 Eh
Thermal correction to Enthalpy 0.036951 Eh
Thermal correction to Gibbs Free Energy -0.008958 Eh
Sum of electronic and zero-point Energies -1134.106992 Eh
Sum of electronic and thermal Energies -1134.098483 Eh
Sum of electronic and thermal Enthalpies -1134.097539 Eh
Sum of electronic and thermal Free Energies -1134.143448 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1209 0.0341 -0.5124 0.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8843 -55.8579 -49.2013 0.0067 -0.2399 -0.0714

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