GENERAL INFO

Title: TS_p_F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319689
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H21FN2O4Pd
Calculation type: Geometry optimization TS
Method(s): RM06L
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 SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1297.67341585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3981 3.5279 -0.5628 10.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9701 -164.6036 -151.6203 -15.7959 -7.9734 2.0199

JOB |

Energies

Energy Value Units
SCF Done: -1297.67341585 Eh
Zero-point correction 0.353670 Eh
Thermal correction to Energy 0.380515 Eh
Thermal correction to Enthalpy 0.381459 Eh
Thermal correction to Gibbs Free Energy 0.294402 Eh
Sum of electronic and zero-point Energies -1297.319746 Eh
Sum of electronic and thermal Energies -1297.292901 Eh
Sum of electronic and thermal Enthalpies -1297.291957 Eh
Sum of electronic and thermal Free Energies -1297.379014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3981 3.5279 -0.5628 10.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9701 -164.6036 -151.6203 -15.7959 -7.9734 2.0199

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