GENERAL INFO

Title: HD-Ph-CF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322325
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C17H14F3N3O2
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 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -1269.44740758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3690 1.1595 -9.7039 9.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7478 -137.9889 -136.5682 41.7540 -11.4583 15.0727

JOB |

Energies

Energy Value Units
SCF Done: -1269.44740758 Eh
Zero-point correction 0.291431 Eh
Thermal correction to Energy 0.313707 Eh
Thermal correction to Enthalpy 0.314651 Eh
Thermal correction to Gibbs Free Energy 0.235286 Eh
Sum of electronic and zero-point Energies -1269.155977 Eh
Sum of electronic and thermal Energies -1269.133701 Eh
Sum of electronic and thermal Enthalpies -1269.132757 Eh
Sum of electronic and thermal Free Energies -1269.212122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3690 1.1595 -9.7039 9.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7477 -137.9887 -136.5681 41.7537 -11.4582 15.0726

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