GENERAL INFO

Title: picolinafen_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358331
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1391.04874266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4185 -0.4929 2.5296 7.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7502 -156.9197 -150.3050 -12.9701 -2.2591 -11.7813

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Energies

Energy Value Units
SCF Done: -1391.04874266 Eh
Zero-point correction 0.276193 Eh
Thermal correction to Energy 0.298141 Eh
Thermal correction to Enthalpy 0.299085 Eh
Thermal correction to Gibbs Free Energy 0.220983 Eh
Sum of electronic and zero-point Energies -1390.772550 Eh
Sum of electronic and thermal Energies -1390.750601 Eh
Sum of electronic and thermal Enthalpies -1390.749657 Eh
Sum of electronic and thermal Free Energies -1390.827760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4185 -0.4929 2.5296 7.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7502 -156.9197 -150.3050 -12.9701 -2.2591 -11.7813

JOB |

Energies

Energy Value Units
SCF Done: -1391.04874266 Eh

Energy Value Units
HF -1391.0487427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4185 -0.4929 2.5296 7.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7502 -156.9197 -150.3050 -12.9701 -2.2591 -11.7813

JOB |

Energies

Energy Value Units
SCF Done: -1391.04874266 Eh

Energy Value Units
HF -1391.0487427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4185 -0.4929 2.5296 7.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7502 -156.9197 -150.3050 -12.9701 -2.2591 -11.7813

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1391.14299904 Eh

Energy Value Units
HF -1391.142999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2850 -0.6237 2.4475 7.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8461 -156.6614 -149.7950 -12.8932 -2.1145 -11.3588

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