GENERAL INFO

Title: picolinafen_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358329
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H12F4N2O2
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: -1391.04132992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6732 -1.5384 2.4310 8.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8016 -160.0251 -150.6607 -12.9559 -1.2471 -13.3035

JOB |

Energies

Energy Value Units
SCF Done: -1391.04132992 Eh
Zero-point correction 0.276199 Eh
Thermal correction to Energy 0.298093 Eh
Thermal correction to Enthalpy 0.299038 Eh
Thermal correction to Gibbs Free Energy 0.221574 Eh
Sum of electronic and zero-point Energies -1390.765131 Eh
Sum of electronic and thermal Energies -1390.743236 Eh
Sum of electronic and thermal Enthalpies -1390.742292 Eh
Sum of electronic and thermal Free Energies -1390.819756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6732 -1.5384 2.4310 8.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8016 -160.0252 -150.6607 -12.9559 -1.2471 -13.3035

JOB |

Energies

Energy Value Units
SCF Done: -1391.04132992 Eh

Energy Value Units
HF -1391.0413299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6732 -1.5384 2.4310 8.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8016 -160.0251 -150.6607 -12.9560 -1.2471 -13.3035

JOB |

Energies

Energy Value Units
SCF Done: -1391.04132992 Eh

Energy Value Units
HF -1391.0413299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6732 -1.5384 2.4310 8.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8016 -160.0251 -150.6607 -12.9560 -1.2471 -13.3035

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1391.13525876 Eh

Energy Value Units
HF -1391.1352588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5408 -1.6611 2.3540 8.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8755 -159.8051 -150.1368 -12.7858 -1.1159 -12.8693

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