GENERAL INFO

Title: 3F-m(solv)_OPT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250882
Program: Gaussian 16 ES64L-G16RevC.01
Author: Castro, Abril C.
Formula: C18H30F6NiP2
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: -2155.57745988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 -3.3651 0.0032 3.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0763 -204.7650 -186.7456 0.2501 -3.4585 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -2155.57745988 Eh
Zero-point correction 0.454006 Eh
Thermal correction to Energy 0.490047 Eh
Thermal correction to Enthalpy 0.490991 Eh
Thermal correction to Gibbs Free Energy 0.384030 Eh
Sum of electronic and zero-point Energies -2155.123454 Eh
Sum of electronic and thermal Energies -2155.087413 Eh
Sum of electronic and thermal Enthalpies -2155.086469 Eh
Sum of electronic and thermal Free Energies -2155.193430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 -3.3651 0.0032 3.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0763 -204.7650 -186.7456 0.2501 -3.4585 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -2155.53255691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0190 -3.4265 0.0031 3.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2939 -204.6430 -187.9495 0.2437 -3.3343 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -2155.51586200 Eh

Energy Value Units
HF -2155.515862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0169 -3.1512 0.0031 3.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4616 -202.3027 -187.3624 0.2153 -2.9313 -0.0088

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