GENERAL INFO

Title: 09-c0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120658
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C17H11CsF3IN2OPd
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: -1296.10639667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1252 6.5295 8.6017 10.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1307 -180.8366 -184.5325 12.1831 -8.0209 9.1202

JOB |

Energies

Energy Value Units
SCF Done: -1296.10639667 Eh
Zero-point correction 0.246271 Eh
Thermal correction to Energy 0.287918 Eh
Thermal correction to Enthalpy 0.289194 Eh
Thermal correction to Gibbs Free Energy 0.152639 Eh
Sum of electronic and zero-point Energies -1295.860126 Eh
Sum of electronic and thermal Energies -1295.818479 Eh
Sum of electronic and thermal Enthalpies -1295.817202 Eh
Sum of electronic and thermal Free Energies -1295.953757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1252 6.5295 8.6017 10.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1308 -180.8366 -184.5325 12.1831 -8.0209 9.1203

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