GENERAL INFO

Title: INT6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322422
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C16H18F7S
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: -1717.44151440 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2296 -0.9148 -0.3330 2.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7591 -154.6160 -144.1191 22.7404 7.6540 -4.1859

JOB |

Energies

Energy Value Units
SCF Done: -1717.44151440 Eh
Zero-point correction 0.320756 Eh
Thermal correction to Energy 0.341935 Eh
Thermal correction to Enthalpy 0.342879 Eh
Thermal correction to Gibbs Free Energy 0.266834 Eh
Sum of electronic and zero-point Energies -1717.120759 Eh
Sum of electronic and thermal Energies -1717.099579 Eh
Sum of electronic and thermal Enthalpies -1717.098635 Eh
Sum of electronic and thermal Free Energies -1717.174680 Eh

Spin

S^2

S**2 before annihilation = 0.7534

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2296 -0.9148 -0.3330 2.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7591 -154.6160 -144.1191 22.7404 7.6540 -4.1859

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