GENERAL INFO

Title: HD-CF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322326
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C11H10F3N3O2
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: -1038.57873466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6412 5.3229 8.0355 9.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4638 -116.2464 -102.4971 -29.8966 17.1842 -5.1438

JOB |

Energies

Energy Value Units
SCF Done: -1038.57873466 Eh
Zero-point correction 0.209909 Eh
Thermal correction to Energy 0.227514 Eh
Thermal correction to Enthalpy 0.228459 Eh
Thermal correction to Gibbs Free Energy 0.161115 Eh
Sum of electronic and zero-point Energies -1038.368825 Eh
Sum of electronic and thermal Energies -1038.351220 Eh
Sum of electronic and thermal Enthalpies -1038.350276 Eh
Sum of electronic and thermal Free Energies -1038.417620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6412 5.3229 8.0355 9.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4638 -116.2463 -102.4970 -29.8965 17.1842 -5.1438

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