GENERAL INFO

Title: Int1_2_mono
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mateo, Ana
Formula: C 9 H 14 F 1 Ni 1 P 1
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -961.917007379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7637 1.3266 -6.2557 6.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6280 -99.2286 -70.7115 5.7535 17.3187 19.3396

JOB |

Energies

Energy Value Units
SCF Done: -961.917007379 Eh
Zero-point correction 0.208617 Eh
Thermal correction to Energy 0.223505 Eh
Thermal correction to Enthalpy 0.224449 Eh
Thermal correction to Gibbs Free Energy 0.166055 Eh
Sum of electronic and zero-point Energies -961.708390 Eh
Sum of electronic and thermal Energies -961.693502 Eh
Sum of electronic and thermal Enthalpies -961.692558 Eh
Sum of electronic and thermal Free Energies -961.750953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5716 2.3680 -6.9168 7.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4228 -102.2661 -72.3332 4.0238 16.8539 24.9383

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