GENERAL INFO

Title: fenarimol_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432381
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

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Energies

Energy Value Units
SCF Done: -1760.47278288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2633 -5.4007 -2.3886 5.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2818 -137.0906 -141.1737 -16.7156 2.2650 -0.0205

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Energies

Energy Value Units
SCF Done: -1760.47278288 Eh
Zero-point correction 0.251433 Eh
Thermal correction to Energy 0.269455 Eh
Thermal correction to Enthalpy 0.270400 Eh
Thermal correction to Gibbs Free Energy 0.204210 Eh
Sum of electronic and zero-point Energies -1760.221350 Eh
Sum of electronic and thermal Energies -1760.203327 Eh
Sum of electronic and thermal Enthalpies -1760.202383 Eh
Sum of electronic and thermal Free Energies -1760.268573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2633 -5.4007 -2.3886 5.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2818 -137.0906 -141.1737 -16.7156 2.2650 -0.0205

JOB |

Energies

Energy Value Units
SCF Done: -1760.47278288 Eh

Energy Value Units
HF -1760.4727829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2633 -5.4007 -2.3886 5.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2818 -137.0906 -141.1737 -16.7156 2.2650 -0.0205

JOB |

Energies

Energy Value Units
SCF Done: -1760.47278288 Eh

Energy Value Units
HF -1760.4727829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2633 -5.4007 -2.3886 5.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2818 -137.0906 -141.1737 -16.7156 2.2650 -0.0205

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1760.54004456 Eh

Energy Value Units
HF -1760.5400446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3308 -5.2632 -2.3998 5.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9556 -136.9112 -140.6546 -16.2799 2.1601 -0.0329

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