GENERAL INFO

Title: 1oF-m(solv)_OPT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250886
Program: Gaussian 16 ES64L-G16RevC.01
Author: Castro, Abril C.
Formula: C18H30F5INiP2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE RPBEPBE
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 Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -2067.21043730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4618 -2.5117 -0.5841 2.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5673 -206.0673 -201.6541 22.0458 1.9712 -4.0462

JOB |

Energies

Energy Value Units
SCF Done: -2067.21043730 Eh
Zero-point correction 0.451718 Eh
Thermal correction to Energy 0.488399 Eh
Thermal correction to Enthalpy 0.489343 Eh
Thermal correction to Gibbs Free Energy 0.380668 Eh
Sum of electronic and zero-point Energies -2066.758719 Eh
Sum of electronic and thermal Energies -2066.722038 Eh
Sum of electronic and thermal Enthalpies -2066.721094 Eh
Sum of electronic and thermal Free Energies -2066.829769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4618 -2.5117 -0.5841 2.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5673 -206.0673 -201.6542 22.0458 1.9712 -4.0462

JOB |

Energies

Energy Value Units
SCF Done: -2067.17062240 Eh

Energy Value Units
HF -2067.1706224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4895 -2.5550 -0.5161 3.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4071 -206.1712 -202.8778 21.4171 1.7663 -3.6686

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