GENERAL INFO

Title: fenarimol_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432383
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: -1760.47278289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2615 -5.3999 -2.3879 5.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2925 -137.0758 -141.1840 -16.7115 2.2644 -0.0147

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Energies

Energy Value Units
SCF Done: -1760.47278289 Eh
Zero-point correction 0.251432 Eh
Thermal correction to Energy 0.269454 Eh
Thermal correction to Enthalpy 0.270398 Eh
Thermal correction to Gibbs Free Energy 0.204209 Eh
Sum of electronic and zero-point Energies -1760.221351 Eh
Sum of electronic and thermal Energies -1760.203329 Eh
Sum of electronic and thermal Enthalpies -1760.202385 Eh
Sum of electronic and thermal Free Energies -1760.268574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2615 -5.3999 -2.3879 5.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2925 -137.0758 -141.1840 -16.7115 2.2644 -0.0147

JOB |

Energies

Energy Value Units
SCF Done: -1760.47278289 Eh

Energy Value Units
HF -1760.4727829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2615 -5.3999 -2.3879 5.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2925 -137.0758 -141.1840 -16.7115 2.2644 -0.0147

JOB |

Energies

Energy Value Units
SCF Done: -1760.47278289 Eh

Energy Value Units
HF -1760.4727829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2615 -5.3999 -2.3879 5.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2925 -137.0758 -141.1840 -16.7115 2.2644 -0.0147

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1760.54004360 Eh

Energy Value Units
HF -1760.5400436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3290 -5.2625 -2.3991 5.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9660 -136.8970 -140.6645 -16.2758 2.1595 -0.0274

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