GENERAL INFO

Title: picolinafen_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358328
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: -1391.04133017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6735 1.5355 -2.4299 8.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8160 -160.0078 -150.6622 -12.9585 -1.2519 -13.3022

JOB |

Energies

Energy Value Units
SCF Done: -1391.04133017 Eh
Zero-point correction 0.276198 Eh
Thermal correction to Energy 0.298094 Eh
Thermal correction to Enthalpy 0.299038 Eh
Thermal correction to Gibbs Free Energy 0.221569 Eh
Sum of electronic and zero-point Energies -1390.765132 Eh
Sum of electronic and thermal Energies -1390.743237 Eh
Sum of electronic and thermal Enthalpies -1390.742292 Eh
Sum of electronic and thermal Free Energies -1390.819761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6735 1.5355 -2.4299 8.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8160 -160.0078 -150.6622 -12.9585 -1.2519 -13.3022

JOB |

Energies

Energy Value Units
SCF Done: -1391.04133017 Eh

Energy Value Units
HF -1391.0413302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6735 1.5355 -2.4299 8.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8160 -160.0078 -150.6622 -12.9585 -1.2519 -13.3022

JOB |

Energies

Energy Value Units
SCF Done: -1391.04133017 Eh

Energy Value Units
HF -1391.0413302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6735 1.5355 -2.4299 8.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8160 -160.0078 -150.6622 -12.9585 -1.2519 -13.3022

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1391.13525912 Eh

Energy Value Units
HF -1391.1352591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5411 1.6583 -2.3529 8.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8897 -159.7880 -150.1383 -12.7892 -1.1206 -12.8681

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