GENERAL INFO

Title: picolinafen_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358330
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: -1391.04133602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6294 1.4389 2.4997 8.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4331 -159.3351 -150.7948 13.3067 -1.4246 13.3647

JOB |

Energies

Energy Value Units
SCF Done: -1391.04133602 Eh
Zero-point correction 0.276143 Eh
Thermal correction to Energy 0.298068 Eh
Thermal correction to Enthalpy 0.299012 Eh
Thermal correction to Gibbs Free Energy 0.221464 Eh
Sum of electronic and zero-point Energies -1390.765193 Eh
Sum of electronic and thermal Energies -1390.743268 Eh
Sum of electronic and thermal Enthalpies -1390.742324 Eh
Sum of electronic and thermal Free Energies -1390.819872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6294 1.4389 2.4997 8.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4331 -159.3351 -150.7948 13.3067 -1.4246 13.3647

JOB |

Energies

Energy Value Units
SCF Done: -1391.04133602 Eh

Energy Value Units
HF -1391.041336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6294 1.4389 2.4997 8.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4331 -159.3351 -150.7948 13.3067 -1.4246 13.3647

JOB |

Energies

Energy Value Units
SCF Done: -1391.04133602 Eh

Energy Value Units
HF -1391.041336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6294 1.4389 2.4997 8.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4331 -159.3351 -150.7948 13.3067 -1.4246 13.3647

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1391.13526848 Eh

Energy Value Units
HF -1391.1352685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5025 1.5589 2.4223 8.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4945 -159.1406 -150.2634 13.1516 -1.2926 12.9226

Report data Creative Commons License
This HTML file Creative Commons License