GENERAL INFO

Title: absty-ts3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308066
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C9H9F2
Calculation type: Geometry optimization TS
Method(s): UPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -547.407545772 Eh

Spin

S^2

S**2 before annihilation = 0.7735

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2018 0.0100 1.5638 1.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8041 -60.6550 -65.6590 -1.0127 9.8470 4.9268

JOB |

Energies

Energy Value Units
SCF Done: -547.407545772 Eh
Zero-point correction 0.153937 Eh
Thermal correction to Energy 0.164704 Eh
Thermal correction to Enthalpy 0.165648 Eh
Thermal correction to Gibbs Free Energy 0.113345 Eh
Sum of electronic and zero-point Energies -547.253608 Eh
Sum of electronic and thermal Energies -547.242842 Eh
Sum of electronic and thermal Enthalpies -547.241898 Eh
Sum of electronic and thermal Free Energies -547.294201 Eh

Spin

S^2

S**2 before annihilation = 0.7735

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2018 0.0100 1.5638 1.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8041 -60.6550 -65.6590 -1.0127 9.8470 4.9268

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