GENERAL INFO

Title: 1pF-m(solv)_OPT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250892
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: -2067.21726601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0152 0.0000 -0.0000 2.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2908 -167.3692 -203.8507 0.0000 -0.0000 -2.4015

JOB |

Energies

Energy Value Units
SCF Done: -2067.21726601 Eh
Zero-point correction 0.451317 Eh
Thermal correction to Energy 0.488254 Eh
Thermal correction to Enthalpy 0.489198 Eh
Thermal correction to Gibbs Free Energy 0.377161 Eh
Sum of electronic and zero-point Energies -2066.765949 Eh
Sum of electronic and thermal Energies -2066.729012 Eh
Sum of electronic and thermal Enthalpies -2066.728068 Eh
Sum of electronic and thermal Free Energies -2066.840105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0152 0.0000 -0.0000 2.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2908 -167.3692 -203.8507 0.0000 -0.0000 -2.4015

JOB |

Energies

Energy Value Units
SCF Done: -2067.17725043 Eh

Energy Value Units
HF -2067.1772504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2546 0.0000 -0.0000 2.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8035 -168.4007 -204.8191 0.0000 -0.0000 -2.2740

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