GENERAL INFO

Title: 04-TS_c0-c1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120653
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C17H11CsF3IN2OPd
Calculation type: Geometry optimization TS
Method(s):
Temperature 403.150 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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Mesitylene
Eps= 2.265000
Eps(inf)= 2.248200

JOB |

Energies

Energy Value Units
SCF Done: -1296.09601693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4168 4.1064 6.2960 8.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9469 -180.5617 -188.7788 21.7127 -8.1060 3.6291

JOB |

Energies

Energy Value Units
SCF Done: -1296.09601693 Eh
Zero-point correction 0.245819 Eh
Thermal correction to Energy 0.286874 Eh
Thermal correction to Enthalpy 0.288151 Eh
Thermal correction to Gibbs Free Energy 0.151330 Eh
Sum of electronic and zero-point Energies -1295.850198 Eh
Sum of electronic and thermal Energies -1295.809142 Eh
Sum of electronic and thermal Enthalpies -1295.807866 Eh
Sum of electronic and thermal Free Energies -1295.944687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4168 4.1064 6.2960 8.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9469 -180.5618 -188.7789 21.7127 -8.1060 3.6291

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