GENERAL INFO

Title: NaFBOPh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mateo, Ana
Formula: C 9 H 11 B 1 F 1 O 3 Na 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: -862.448698432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7130 3.2098 -9.2509 9.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0662 -71.5948 -65.5745 0.3978 -5.0955 -24.2377

JOB |

Energies

Energy Value Units
SCF Done: -862.448698432 Eh
Zero-point correction 0.198529 Eh
Thermal correction to Energy 0.212237 Eh
Thermal correction to Enthalpy 0.213181 Eh
Thermal correction to Gibbs Free Energy 0.157125 Eh
Sum of electronic and zero-point Energies -862.250169 Eh
Sum of electronic and thermal Energies -862.236462 Eh
Sum of electronic and thermal Enthalpies -862.235517 Eh
Sum of electronic and thermal Free Energies -862.291573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4825 5.8476 -5.8651 8.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2483 -53.5713 -79.7385 -0.2362 -3.5406 -23.6835

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