GENERAL INFO

Title: SF4CF3Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322417
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: CClF7S
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 1

JOB |

Energies

Energy Value Units
SCF Done: -1595.45865944 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0645 -0.1935 0.0748 0.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5836 -64.1148 -66.8437 -1.8558 0.0944 -0.1101

JOB |

Energies

Energy Value Units
SCF Done: -1595.45865944 Eh
Zero-point correction 0.030766 Eh
Thermal correction to Energy 0.040013 Eh
Thermal correction to Enthalpy 0.040958 Eh
Thermal correction to Gibbs Free Energy -0.005244 Eh
Sum of electronic and zero-point Energies -1595.427893 Eh
Sum of electronic and thermal Energies -1595.418646 Eh
Sum of electronic and thermal Enthalpies -1595.417702 Eh
Sum of electronic and thermal Free Energies -1595.463903 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0645 -0.1935 0.0748 0.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5836 -64.1148 -66.8437 -1.8558 0.0944 -0.1101

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