GENERAL INFO

Title: tetflupyrolimet_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370297
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H16F4N2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1393.48979918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6142 2.7445 0.4199 7.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8803 -150.7585 -161.5796 -39.6281 3.3994 3.5362

JOB |

Energies

Energy Value Units
SCF Done: -1393.48979918 Eh
Zero-point correction 0.322784 Eh
Thermal correction to Energy 0.345727 Eh
Thermal correction to Enthalpy 0.346671 Eh
Thermal correction to Gibbs Free Energy 0.265471 Eh
Sum of electronic and zero-point Energies -1393.167015 Eh
Sum of electronic and thermal Energies -1393.144072 Eh
Sum of electronic and thermal Enthalpies -1393.143128 Eh
Sum of electronic and thermal Free Energies -1393.224328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6142 2.7445 0.4199 7.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8803 -150.7585 -161.5796 -39.6281 3.3994 3.5362

JOB |

Energies

Energy Value Units
SCF Done: -1393.48979918 Eh

Energy Value Units
HF -1393.4897992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6142 2.7445 0.4199 7.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8803 -150.7585 -161.5795 -39.6281 3.3994 3.5362

JOB |

Energies

Energy Value Units
SCF Done: -1393.48979918 Eh

Energy Value Units
HF -1393.4897992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6142 2.7445 0.4199 7.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8803 -150.7585 -161.5796 -39.6281 3.3994 3.5362

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1393.58033231 Eh

Energy Value Units
HF -1393.5803323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5233 2.6873 0.5553 7.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3206 -150.3551 -160.7733 -38.7578 3.6230 3.3003

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