GENERAL INFO

Title: p_F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319727
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C13H16FNO2
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -809.331500034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4575 2.7199 -5.6522 6.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7918 -101.4046 -98.8410 3.6564 4.7415 3.9931

JOB |

Energies

Energy Value Units
SCF Done: -809.331500034 Eh
Zero-point correction 0.271532 Eh
Thermal correction to Energy 0.287525 Eh
Thermal correction to Enthalpy 0.288469 Eh
Thermal correction to Gibbs Free Energy 0.226590 Eh
Sum of electronic and zero-point Energies -809.059968 Eh
Sum of electronic and thermal Energies -809.043975 Eh
Sum of electronic and thermal Enthalpies -809.043031 Eh
Sum of electronic and thermal Free Energies -809.104910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4575 2.7199 -5.6522 6.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7918 -101.4046 -98.8410 3.6564 4.7415 3.9931

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