GENERAL INFO

Title: INT3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322418
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C15H18F5S
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: -1479.62407649 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6153 -1.1668 -0.4911 2.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0337 -140.2316 -127.6745 26.1765 9.0476 -5.1836

JOB |

Energies

Energy Value Units
SCF Done: -1479.62407649 Eh
Zero-point correction 0.309155 Eh
Thermal correction to Energy 0.327186 Eh
Thermal correction to Enthalpy 0.328130 Eh
Thermal correction to Gibbs Free Energy 0.260205 Eh
Sum of electronic and zero-point Energies -1479.314922 Eh
Sum of electronic and thermal Energies -1479.296890 Eh
Sum of electronic and thermal Enthalpies -1479.295946 Eh
Sum of electronic and thermal Free Energies -1479.363871 Eh

Spin

S^2

S**2 before annihilation = 0.7534

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6153 -1.1668 -0.4911 2.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0337 -140.2316 -127.6745 26.1765 9.0476 -5.1836

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