GENERAL INFO

Title: pf3_NMR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110036
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: F3P
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nmr pbe1pbe - Grimme-D3
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 UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -640.992469183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -0.0115 -2.0273 2.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9757 -28.9812 -26.8191 -0.0023 0.0021 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -640.992469183 Eh
Zero-point correction 0.007784 Eh
Thermal correction to Energy 0.011955 Eh
Thermal correction to Enthalpy 0.012899 Eh
Thermal correction to Gibbs Free Energy -0.019524 Eh
Sum of electronic and zero-point Energies -640.984685 Eh
Sum of electronic and thermal Energies -640.980514 Eh
Sum of electronic and thermal Enthalpies -640.979570 Eh
Sum of electronic and thermal Free Energies -641.011994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -0.0115 -2.0273 2.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9757 -28.9812 -26.8191 -0.0023 0.0021 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -640.606130202 Eh

Energy Value Units
HF -640.6061302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 -0.0089 -1.3952 1.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4675 -27.4720 -26.0936 -0.0019 0.0013 0.0023

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