GENERAL INFO

Title: /BDE SF5_Radical
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446050
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: F5S
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -896.586035245 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0000 -0.6374 0.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3465 -39.3468 -35.3611 -0.0001 -0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -896.586035245 Eh
Zero-point correction 0.015443 Eh
Thermal correction to Energy 0.020901 Eh
Thermal correction to Enthalpy 0.021845 Eh
Thermal correction to Gibbs Free Energy -0.014598 Eh
Sum of electronic and zero-point Energies -896.570592 Eh
Sum of electronic and thermal Energies -896.565134 Eh
Sum of electronic and thermal Enthalpies -896.564190 Eh
Sum of electronic and thermal Free Energies -896.600633 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0000 -0.6374 0.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3465 -39.3468 -35.3611 -0.0001 -0.0003 -0.0002

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