GENERAL INFO

Title: 35-c7N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120685
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C25H19F3N2O2Pd
Calculation type: Geometry optimization Minimum
Method(s): AsymmetricIEFPCM
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: -1649.44733467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4233 -6.5004 1.9556 10.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1545 -194.1371 -189.7203 28.5113 2.3542 -10.0036

JOB |

Energies

Energy Value Units
SCF Done: -1649.44733467 Eh
Zero-point correction 0.388312 Eh
Thermal correction to Energy 0.437556 Eh
Thermal correction to Enthalpy 0.438833 Eh
Thermal correction to Gibbs Free Energy 0.292305 Eh
Sum of electronic and zero-point Energies -1649.059023 Eh
Sum of electronic and thermal Energies -1649.009778 Eh
Sum of electronic and thermal Enthalpies -1649.008501 Eh
Sum of electronic and thermal Free Energies -1649.155030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4233 -6.5004 1.9556 10.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1544 -194.1370 -189.7203 28.5113 2.3542 -10.0036

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