GENERAL INFO

Title: 27-c3N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120676
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C25H19F3N2O2Pd
Calculation type: Geometry optimization Minimum
Method(s): AsymmetricI
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: -1649.42607295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0241 5.8584 2.0546 6.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8428 -177.3870 -196.7909 37.9723 -3.2732 -7.4659

JOB |

Energies

Energy Value Units
SCF Done: -1649.42607295 Eh
Zero-point correction 0.386430 Eh
Thermal correction to Energy 0.437149 Eh
Thermal correction to Enthalpy 0.438426 Eh
Thermal correction to Gibbs Free Energy 0.287708 Eh
Sum of electronic and zero-point Energies -1649.039643 Eh
Sum of electronic and thermal Energies -1648.988924 Eh
Sum of electronic and thermal Enthalpies -1648.987647 Eh
Sum of electronic and thermal Free Energies -1649.138365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0240 5.8584 2.0546 6.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8429 -177.3870 -196.7908 37.9723 -3.2732 -7.4659

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