GENERAL INFO

Title: 18_[H]_hfip_CO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120453
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C31H31F6IrNO4P
Calculation type: Geometry optimization Minimum
Method(s): B3LYP AsymmetricIE - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2600.75038150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2521 10.7023 5.1209 11.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.9763 -258.6445 -258.6144 19.5452 -10.4132 8.1082

JOB |

Energies

Energy Value Units
SCF Done: -2600.75038150 Eh
Zero-point correction 0.564383 Eh
Thermal correction to Energy 0.607597 Eh
Thermal correction to Enthalpy 0.608541 Eh
Thermal correction to Gibbs Free Energy 0.485707 Eh
Sum of electronic and zero-point Energies -2600.185998 Eh
Sum of electronic and thermal Energies -2600.142784 Eh
Sum of electronic and thermal Enthalpies -2600.141840 Eh
Sum of electronic and thermal Free Energies -2600.264675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2521 10.7023 5.1209 11.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.9763 -258.6445 -258.6144 19.5451 -10.4132 8.1083

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