GENERAL INFO

Title: /generics/BS1 PCF3_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69011
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C3F9P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1354.21693534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9058 -0.0028 -0.0062 0.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0960 -74.9094 -74.8980 -0.3412 -0.0039 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1354.21693534 Eh
Zero-point correction 0.044337 Eh
Thermal correction to Energy 0.057050 Eh
Thermal correction to Enthalpy 0.057995 Eh
Thermal correction to Gibbs Free Energy 0.003444 Eh
Sum of electronic and zero-point Energies -1354.172599 Eh
Sum of electronic and thermal Energies -1354.159885 Eh
Sum of electronic and thermal Enthalpies -1354.158941 Eh
Sum of electronic and thermal Free Energies -1354.213491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9057 -0.0028 -0.0062 0.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0960 -74.9094 -74.8980 -0.3412 -0.0039 0.0033

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