GENERAL INFO

Title: fenarimol_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432385
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H12Cl2N2O
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

JOB |

Energies

Energy Value Units
SCF Done: -1760.47351418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5425 -4.2174 -1.7825 4.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3621 -145.6542 -138.2134 11.9737 12.5854 6.4283

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Energies

Energy Value Units
SCF Done: -1760.47351418 Eh
Zero-point correction 0.251227 Eh
Thermal correction to Energy 0.269337 Eh
Thermal correction to Enthalpy 0.270281 Eh
Thermal correction to Gibbs Free Energy 0.203479 Eh
Sum of electronic and zero-point Energies -1760.222288 Eh
Sum of electronic and thermal Energies -1760.204177 Eh
Sum of electronic and thermal Enthalpies -1760.203233 Eh
Sum of electronic and thermal Free Energies -1760.270035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5425 -4.2174 -1.7825 4.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3621 -145.6542 -138.2134 11.9737 12.5854 6.4283

JOB |

Energies

Energy Value Units
SCF Done: -1760.47351418 Eh

Energy Value Units
HF -1760.4735142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5425 -4.2174 -1.7825 4.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3621 -145.6542 -138.2134 11.9737 12.5854 6.4283

JOB |

Energies

Energy Value Units
SCF Done: -1760.47351418 Eh

Energy Value Units
HF -1760.4735142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5425 -4.2174 -1.7825 4.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3621 -145.6542 -138.2134 11.9737 12.5854 6.4283

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1760.54095073 Eh

Energy Value Units
HF -1760.5409507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5851 -4.1367 -1.6997 4.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0619 -145.1173 -137.8476 11.7148 12.1698 6.3105

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