GENERAL INFO

Title: /Propagation syn_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315038
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C10H10ClF5O2S2
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: -2291.64671906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5890 2.4721 3.1122 6.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4568 -130.9758 -141.8694 12.9390 11.4854 -1.8124

JOB |

Energies

Energy Value Units
SCF Done: -2291.64671906 Eh
Zero-point correction 0.203686 Eh
Thermal correction to Energy 0.221641 Eh
Thermal correction to Enthalpy 0.222586 Eh
Thermal correction to Gibbs Free Energy 0.156371 Eh
Sum of electronic and zero-point Energies -2291.443033 Eh
Sum of electronic and thermal Energies -2291.425078 Eh
Sum of electronic and thermal Enthalpies -2291.424133 Eh
Sum of electronic and thermal Free Energies -2291.490348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5890 2.4721 3.1122 6.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4568 -130.9758 -141.8694 12.9390 11.4854 -1.8124

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