GENERAL INFO

Title: fenamidone_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424272
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17N3OS
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: -1296.02615220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3169 2.5790 -1.3590 2.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1504 -126.3930 -129.7477 2.2472 4.9696 4.6091

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Energies

Energy Value Units
SCF Done: -1296.02615220 Eh
Zero-point correction 0.308975 Eh
Thermal correction to Energy 0.328908 Eh
Thermal correction to Enthalpy 0.329852 Eh
Thermal correction to Gibbs Free Energy 0.258254 Eh
Sum of electronic and zero-point Energies -1295.717177 Eh
Sum of electronic and thermal Energies -1295.697245 Eh
Sum of electronic and thermal Enthalpies -1295.696300 Eh
Sum of electronic and thermal Free Energies -1295.767898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3169 2.5790 -1.3590 2.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1504 -126.3930 -129.7477 2.2472 4.9696 4.6091

JOB |

Energies

Energy Value Units
SCF Done: -1296.02615220 Eh

Energy Value Units
HF -1296.0261522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3169 2.5790 -1.3590 2.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1504 -126.3930 -129.7477 2.2472 4.9696 4.6091

JOB |

Energies

Energy Value Units
SCF Done: -1296.02615220 Eh

Energy Value Units
HF -1296.0261522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3169 2.5790 -1.3590 2.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1504 -126.3930 -129.7477 2.2472 4.9696 4.6091

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1296.09460742 Eh

Energy Value Units
HF -1296.0946074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3568 2.6862 -1.3739 3.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0070 -126.1130 -129.7296 2.3471 4.9236 4.3600

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