GENERAL INFO

Title: absty-ts1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308068
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: -547.407411741 Eh

Spin

S^2

S**2 before annihilation = 0.7740

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2641 1.6530 -0.9522 1.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2639 -60.2076 -64.2268 -7.1522 0.2391 -6.1339

JOB |

Energies

Energy Value Units
SCF Done: -547.407411741 Eh
Zero-point correction 0.153853 Eh
Thermal correction to Energy 0.164651 Eh
Thermal correction to Enthalpy 0.165595 Eh
Thermal correction to Gibbs Free Energy 0.112765 Eh
Sum of electronic and zero-point Energies -547.253559 Eh
Sum of electronic and thermal Energies -547.242761 Eh
Sum of electronic and thermal Enthalpies -547.241817 Eh
Sum of electronic and thermal Free Energies -547.294647 Eh

Spin

S^2

S**2 before annihilation = 0.7740

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2641 1.6530 -0.9522 1.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2639 -60.2076 -64.2268 -7.1522 0.2391 -6.1339

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