GENERAL INFO

Title: /Propagation trans_17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315040
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C10H11F5O2S2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiethylEther
Eps= 4.240000
Eps(inf)= 1.829527

JOB |

Energies

Energy Value Units
SCF Done: -1832.19733056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3948 3.6520 -0.0002 3.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5945 -115.3541 -119.4711 -20.9852 0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1832.19733056 Eh
Zero-point correction 0.213531 Eh
Thermal correction to Energy 0.230267 Eh
Thermal correction to Enthalpy 0.231211 Eh
Thermal correction to Gibbs Free Energy 0.167985 Eh
Sum of electronic and zero-point Energies -1831.983799 Eh
Sum of electronic and thermal Energies -1831.967064 Eh
Sum of electronic and thermal Enthalpies -1831.966120 Eh
Sum of electronic and thermal Free Energies -1832.029345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3948 3.6520 -0.0002 3.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5946 -115.3541 -119.4711 -20.9852 0.0002 0.0005

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